How To Correctly Determine the Band Gap Energy of Modified Semiconductor Photocatalysts Based on UV–Vis Spectra

Summary

The article discusses a method for accurately determining the band gap energy of modified semiconductor photocatalysts using UV–Vis spectra. The researchers provide a detailed explanation of the process, including the importance of understanding the band gap energy in the context of photocatalytic applications. The article also covers the limitations of previous methods and the potential benefits of using UV–Vis spectra to determine the band gap energy. Additionally, the authors discuss the relevance of this research to real-world applications, such as water purification and environmental remediation. The article concludes by highlighting the potential of this method to improve the efficiency and effectiveness of photocatalytic systems.”,“prompt_2”:“ACS Journal Article on Photocatalyst Band Gap Energy”,“prompt_3”:”{“Main Topic”: “Photocatalyst”, “Relevant Topic”: “Band Gap Energy”, “Key Concept”: “UV–Vis Spectra

Content

A misuse of the Tauc plot to determine the band gap energy of semiconductors may lead to erroneous estimates. Particularly large errors can be associated with characterization of modified semiconductors showing a significant absorption of sub-band gap energy photons. Taking the model methyl orange/titanium dioxide system, we address the problem and discuss how to apply the Tauc method correctly.

The band gap energy of a semiconductor describes the energy needed to excite an electron from the valence band to the conduction band. An accurate determination of the band gap energy is crucial in predicting photophysical and photochemical properties of semiconductors. In particular, this parameter is often referred to when photocatalytic properties of semiconductors are discussed. In 1966 Tauc proposed a method of estimating the band gap energy of amorphous semiconductors using optical absorption spectra. (1) His proposal was further developed by Davis and Mott. (2,3)

The Tauc method is based on the assumption that the energy-dependent absorption coefficient α can be expressed by the following equation ():

where h is the Planck constant, ν is the photon’s frequency, E_g is the band gap energy, and B is a constant. The γ factor depends on the nature of the electron transition and is equal to 1/2 or 2 for the direct and indirect transition band gaps, respectively. (4) The band gap energy is usually determined from diffuse reflectance spectra. According to the theory of P. Kubelka and F. Munk presented in 1931, (5) the measured reflectance spectra can be transformed to the corresponding absorption spectra by applying the Kubelka–Munk function (F(R_∞), ).

where $R_{\infty }=\frac{R_{sample}}{R_{standard}}$ is the reflectance of an infinitely thick specimen, while K and S are the absorption and scattering coefficients, respectively. (6) Putting F(R_∞) instead of α into yields the form ()

Figure 1 shows the reflectance spectrum of TiO₂ (an indirect band gap semiconductor) transformed according to plotted against the photon energy. The region showing a steep, linear increase of light absorption with increasing energy is characteristic of semiconductor materials. The x-axis intersection point of the linear fit of the Tauc plot gives an estimate of the band gap energy.

Figure 1

Figure 1. Method of band gap energy (E_g) determination from the Tauc plot. The linear part of the plot is extrapolated to the x-axis.

This approach can be applied for all semiconducting materials that do not absorb light of the sub-band gap energy (or show a negligible absorbance), as exemplified in Figure 1. When it is applied to materials showing a considerable absorbance at energies below E_g, the obtained results may be significantly distorted. It is the case for defected, doped, bulk, or surface modified materials. All these modifications may introduce intraband gap states that reflect in the absorption spectrum as an Urbach tail, i.e., an additional, broad absorption band. Its presence influences the Tauc plot and therefore must be taken into account to determine the band gap energy. In such cases, a direct application of the Tauc method results in an inaccurate estimation of E_g. This error appears frequently in several publications in which authors incorrectly interpret the shift of the x-axis intersection point (zero of the fitting function) to lower values as reducing the band gap energy. In fact, the apparent E_g reduction is due to the inapplicability of the Tauc method in such cases. Researchers are well aware of the problem, and therefore, various attempts to improve the band gap estimation, such as the Cody plot (compare Supporting Information) or others, have been developed and investigated. (7−10) The Tauc plots presented in Figure 2A were used to determine the band gap energies ( , column 1). All determined band gap energies are smaller than that found for the original TiO₂ sample (3.22 eV).

Figure 2

Figure 2. Tauc plots of the bare TiO₂, methyl orange, (A) MO + TiO₂ sample, and (B) MO|TiO₂ system (linear fit for measurement b (blue line) and c (green line) overlap). Numbered spectra were recorded for the same pellet differently placed in the holder. The insets show schematically the sample in the holder.

Table 1. Experimental E_g Values Obtained from the Direct Application of the Tauc Plot (Column no. 1), from the Tauc Plot Applied to the Differential Spectra (Column no. 2), and from the Simplified Analysis of the Tauc Plot (Column no. 3)

To verify the applicability of the Tauc method, another set of spectra was recorded. Barium sulfate mixtures, ground separately with titania and MO, were placed side by side in the holder (system denoted as MO|TiO₂; Figure 2B, inset). Collected spectra were transformed into the Tauc plot, as presented in Figure 2B. The determined values of x-axis intersection points are presented in (column 1). All spectra show a steep change of absorbance in the UV region, which is characteristic of wide band gap semiconductors. Comparing spectra of the MO|TiO₂ system and MO + TiO₂ sample reveals the distinct differences. Absorption spectra (or F(R_∞)) of the MO|TiO₂ system are the spectral sums of two components (MO and TiO₂), while in the MO + TiO₂ sample, where both components can interact, the resulting spectra may not be a simple sum of the components spectra. Therefore, the obtained values of band gap energy are incorrect.

According to the Beer–Lambert law, the spectrum of any mixture, including a semiconductor modified by an organic dye, is the linear combination of the spectra of both components:

where a and b determine the contributions of the components (they depend on the components concentrations), while α_s(hν) and α_m(hν) are the absorption coefficients of the semiconductor and organic dye. The Tauc transformation ( ) should not be directly applied to the spectrum of both components together, but to the spectrum of the semiconductor alone (α_s(**hν)). Therefore, an appropriate approach to determine the band gap energy should involve the withdrawal of the semiconductor spectrum from the spectral sum. Figure 3A shows the Tauc plots of the semiconductor spectra obtained by subtracting the MO component from the recorded spectra (α_s(**hν) = α(**hν) – c·α_m(**hν)).

Figure 3

Figure 3. Tauc plots of the TiO₂ components (extracted from the spectra of the MO|TiO₂ system) and bare TiO₂ (A). The Tauc plots of the differential spectra of the sample MO + TiO₂ and bare TiO₂ (B). The determinations of E_g for measurements 1 (4A) and 3 (4B) are shown as insets.

To account for different concentrations of MO component, the spectrum of MO needs to be normalized to the corresponding level of MO concentration in the sample (parameter c). The values of the band gap energy were determined as for a neat semiconductor ( , column no. 2).

An analogous analysis made for the MO + TiO₂ sample (Figure 3B) revealed similar E_g values listed in column no. 2 ( ). All E_g values for both systems (MO|TiO₂, MO + TiO₂) are nearly the same, within a margin of error, with E_g measured for bare TiO₂ (3.22 eV). These results prove that the adsorbed dye does not influence the band gap energy of TiO₂.

Since it is often hard to split the Kubelka–Munk spectrum into spectra of individual components, a simplified procedure can be considered. As in the method described by Tauc, the linear fit of the fundamental peak is applied. Additionally, a linear fit used as an abscissa is applied for the slope below the fundamental absorption. An intersection of the two fitting lines gives the band gap energy estimation, as shown in Figure 4 ( , column no. 3).

Figure 4

Figure 4. Transformed reflectance spectrum plot of sample MO + TiO₂ (A) and MO|TiO₂ system (B). The determination of the E_g is shown.

The approach presented in Figure 4 can be justified by the following analysis. When γ = 1/2 (direct band gap) and the system is composed of two components, the Tauc equation (), according to (), takes the following form ()

$${\left((({\left(\alpha \right)}_s(h\nu )+{\left(\alpha \right)}_m(h\nu ))\cdot h\nu )\right)}^2=B(h\nu -E_g)$$

(5)

Expansion of the square of sum results in :

$${\left(({\left(\alpha \right)}_s(h\nu )h\nu )\right)}^2+2{\left(\alpha \right)}_s(h\nu ){\left(\alpha \right)}_m(h\nu ){\left((h\nu )\right)}^2+{\left(({\left(\alpha \right)}_m(h\nu )h\nu )\right)}^2=B(h\nu -E_g)$$

(6)

Analogously, when γ = 2 (indirect band gap) and the system is composed of two components, the Tauc equation (), according to (), takes the form ()

$${\left((({\left(\alpha \right)}_s(h\nu )+{\left(\alpha \right)}_m(h\nu ))\cdot h\nu )\right)}^{1/2}=B(h\nu -E_g)$$

(7)

The Taylor series expansion of the square root of the sum results in :

$$({\left(\alpha \right)}_s{\left((h\nu )\right)}^{1/2}+\frac{1}{2}\cdot {\left(\alpha \right)}_m(h\nu )\cdot {\left((\frac{1}{{\left(\alpha \right)}_s(h\nu )})\right)}^{1/2}-\frac{1}{8}\cdot {\left(\alpha \right)}_m{\left((h\nu )\right)}^2\cdot {\left((\frac{1}{{\left(\alpha \right)}_s(h\nu )})\right)}^{3/2}+\frac{1}{16}\cdot {\left(\alpha \right)}_m{\left((h\nu )\right)}^3\cdot {\left((\frac{1}{{\left(\alpha \right)}_s(h\nu )})\right)}^{5/2}+...)\cdot {\left((h\nu )\right)}^{1/2}=B(h\nu -E_g)$$

(8)

When **hν → E_g, then α_s(**hν) > 0 and α_m(**hν) > 0, and it is impossible to eradicate the α_m(**hν) influence on the band gap energy estimate from and . In order to do so, the α_m(**hν) must be equated to 0. The graphical equivalent of such operation is the use of α_m(**hν) as the baseline in the sub-band gap region of the Tauc plot (Figure 4). When α_m(**hν) ≅ 0, takes the form (α_s(**hν)**hν)² = B(**hν – E_g), while takes the form (α_s(**hν)**hν)^1/2 = B(**hν – E_g). Such analysis enables the band gap energy to be obtained directly from the plot. Therefore, the use of this baseline approach presented in Figure 4 leads to much more accurate values of E_g than the method presented in Figure 2.

Comparing the obtained results to the independently determined band gap energy of pure TiO₂ leads to the conclusion that in the case of semiconductors modified with an organic dye, the directly applied Tauc method is the least accurate way of determining the band gap energy. We are aware that the selected organic dye serves as a pH indicator, and its spectral changes can be noticed since the surfaces of BaSO₄ and TiO₂ are slightly basic and acidic, respectively. However, spectral changes caused by the pH variations are insignificant and their impact on the final band gap estimation is negligible. The results obtained by applying the Tauc method give a lower estimate of E_g and often lead to incorrect conclusions concerning the reduction of E_g or photosensitization of the semiconductor. Calculating the band gap energy using the presented methods gives more accurate results in such cases. A more optimal approach to determining the band gap energy is based on the Lambert–Beer law, which allows us to deconvolute the spectrum of both components into the spectra of individual components. The direct application of Tauc method is only appropriate for spectra of bare semiconductors. If deconvolution of the spectrum into the spectra of components is not feasible, a more accurate estimate can be obtained through the use of the presented baseline method. The analysis of other dye–semiconductor systems leads to similar results, as shown for selected cases in the Supporting Information.

To further demonstrate the correctness of the proposed approach, reflectance spectra of doped rutile (with Fe³⁺ and VO₃^– ions) and surface modified anatase (with catechol) were analyzed, as well as the mixture of two semiconductors (CdS|TiO₂). All results are presented in the Supporting Information. It is important to understand the nature of surface modification and doping (small dopant loading ratio). The surface complex does not influence the band gap of the bulk material. The absorption band that appears at lower energies (longer wavelengths) than the absorption band of the semiconductor comes from CT complexes formed at the surface of TiO₂. The Tauc plot may be used to obtain the complex excitation energy. In the case of small dopant concentration the additional electron states appear within the band gap of the semiconductor. As a result, the broad absorption band appears in the material spectrum. The results show that even if the interactions between components are stronger, the use of the baseline approach gives very satisfying results.

The Tauc method was applied to the diffuse reflectance spectra of a ground mixture of titanium dioxide (TiO₂, anatase, AK-1, Tronox) with methyl orange (C₁₄H₁₄N₃NaO₃S, MO, POCh) in a 1:1 mass ratio (MO + TiO₂), as well as TiO₂ and MO alone. The spectra were recorded using a UV–vis–NIR spectrophotometer (UV-3600 Shimadzu) equipped with a 15 cm integrating sphere in the spectral range 250–800 nm. Each time the sample holder was rotated to a different position (by ∼45°). Barium sulfate (BaSO₄, Riedel-de Haen) was used to dilute the samples (1:100) and was used as a reference. The collected R_∞(λ) spectra were transformed according to and .

Supporting Information

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The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jpclett.8b02892.

• Systems with different organic dyes showing the same dependence; comparison of the results obtained by Tauc plots with results obtained using Cody plots (PDF)

• jz8b02892_liveslides.mp4 (4.08 MB)

• jz8b02892_si_001.pdf (469.95 kb)

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Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html.

Author Information

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• • Patrycja Makuła,  Faculty of Chemistry, Jagiellonian University in Kraków, ul. Gronostajowa 2, 30-387 Kraków, Poland

• Michał Pacia,  Faculty of Chemistry, Jagiellonian University in Kraków, ul. Gronostajowa 2, 30-387 Kraków, Poland

• The authors declare no competing financial interest.

Acknowledgments

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The work was supported by the National Science Centre (Poland) within the project number 2015/19/B/ST5/00950 (OPUS 10) and the Foundation for Polish Science (project number TEAM/2016-3/27).

This article references 10 other publications.

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9. Zhengxi Xuan, Yaoli Zhao, Shuo Liu, Avisek Dutta, Zheng Fu, Paras N. Prasad, Thomas Thundat, Mark T. Swihart. Magnetic Iron Oxide Seed-mediated Formation of 2D ZnO Core–shell Nanostructures. ACS Applied Nano Materials 2025, 8 (1) , 351-360. https://doi.org/10.1021/acsanm.4c05741
10. Ching-Shuan Huang, Che-Chi Shih, Wu-Wei Tsai, Wei-Yen Woon, Der-Hsien Lien, Chao-Hsin Chien. Improving the Thermal Stability of Indium Oxide n-Type Field-Effect Transistors by Enhancing Crystallinity through Ultrahigh-Temperature Rapid Thermal Annealing. ACS Applied Materials & Interfaces 2025, Article ASAP.
11. Uchenna V. Chinaegbomkpa, Xudong Huai, Michal J. Winiarski, Hugo Sanabria, Thao T. Tran. Chemical Origins of Optically Addressable Spin States in Eu2(P2S6) and Eu2(P2Se6). ACS Materials Au 2025, 5 (1) , 182-190. https://doi.org/10.1021/acsmaterialsau.4c00102
12. Rizki Marcony Surya, Surya Pratap Singh, Takuya Okazaki, Kosuke Beppu, Fumiaki Amano. Cu2O Photocathodes for Nitrate Reduction Reaction and Enhanced Stability through an Adsorption Mechanism. Artificial Photosynthesis 2025, Article ASAP.
13. Hongjun Ou, Yi Yue, Tao Yang, Haihua Zhou, Runshuang Peng, Chizhong Wang, Shangchao Xiong, Jianjun Chen, Junhua Li. Hydroxyl-Induced Electronic Structure and Electron Transfer for Improved N2O Decomposition Activity of Co3O4. ACS ES&T Engineering 2024, Article ASAP.
14. Sahil Sharma, Sahil Thakur, Jyoti Rohilla, Raghubir Singh, Varinder Kaur. ZrO(OH)2/Zn-MOF as a Nanocatalyst for Visible-Light-Driven Synthesis of Levulinic Acid from 5-Hydroxymethylfurfural. ACS Applied Nano Materials 2024, 7 (24) , 28466-28477. https://doi.org/10.1021/acsanm.4c05603
15. Karolina Syrek, Matthew L. Kromer, Noah B. Schorr, Krzysztof Cichoń, Joaquín Rodríguez-López, Grzegorz Dariusz Sulka. Disentangling the Impact of Morphology on the Photoelectrochemical Performance of Nanostructured Anodic TiO2: A Systematic Study of Anodization Potential at Constant Oxide Thickness. ACS Applied Nano Materials 2024, 7 (24) , 28273-28282. https://doi.org/10.1021/acsanm.4c05258
16. Purnadas Ghosh, Niladri Hazra, Kousik Gayen, Biswanath Hansda, Gouranga Mahapatra, Soumik Das, Shovan Das, Arun K. Nandi, Arindam Banerjee. Development of Organic Mixed Ion–Electron Conductive and Photoresponsive Property in a Peptide Linked Boronic Acid Conjugated Naphthalimide Derivative. ACS Applied Electronic Materials 2024, 6 (12) , 9154-9164. https://doi.org/10.1021/acsaelm.4c01783
17. Srabanti Ghosh, Sourabh Pal, Maitrayee Biswas, Maiyalagan Thandavarayan, Allu Amarnath Reddy, Milan Kanti Naskar. Dual Active Site Mediated Photocatalytic H2 Evolution through Water Splitting Using CeO2/PPy/BFO Double Heterojunction Catalyst. ACS Applied Energy Materials 2024, 7 (24) , 11453-11465. https://doi.org/10.1021/acsaem.4c00269
18. Yogita Rani, Mamata Patel Km, Prabhat Tripathi. Curcumin-Derived (3-Aminopropyl)trimethoxysilane-Functionalized Carbon Quantum Dots: A Fluorometric and Colorimetric Nanoprobe for Picric Acid Detection, Antioxidant Activity, and Liposome Encapsulation. ACS Applied Materials & Interfaces 2024, 16 (50) , 68936-68949. https://doi.org/10.1021/acsami.4c15636
19. Rahidul Hasan, Hafiz Zohaib Aslam, Nethmi W. Hewage, Ernesto Soto, Roger A. Lalancette, Georgiy Akopov. Enhancement of Crystal Growth in Molten Salts by a Cocrystallization Agent: Synthesis and Luminescent Properties of Ce3+- and Eu2+-Doped La3(SiS4)2I. Inorganic Chemistry 2024, 63 (50) , 23514-23523. https://doi.org/10.1021/acs.inorgchem.4c01795
20. Arad Lang, Celia Chen, Chumei Ye, Lauren N. McHugh, Xian Wei Chua, Samuel D. Stranks, Siân E. Dutton, Thomas D. Bennett. Melt Alloying of Two-Dimensional Hybrid Perovskites: Composition-Dependence of Thermal and Optical Properties. Journal of the American Chemical Society 2024, 146 (49) , 33945-33955. https://doi.org/10.1021/jacs.4c12697
21. Lars Klemeyer, Tjark L. R. Gröne, Cecilia de Almeida Zito, Olga Vasylieva, Melike Gumus Akcaalan, Sani Y. Harouna-Mayer, Francesco Caddeo, Torben Steenbock, Sarah-Alexandra Hussak, Jagadesh Kopula Kesavan, Ann-Christin Dippel, Xiao Sun, Andrea Köppen, Viktoriia A. Saveleva, Surender Kumar, Gabriel Bester, Pieter Glatzel, Dorota Koziej. Utilizing High X-ray Energy Photon-In Photon-Out Spectroscopies and X-ray Scattering to Experimentally Assess the Emergence of Electronic and Atomic Structure of ZnS Nanorods. Journal of the American Chemical Society 2024, 146 (49) , 33475-33484. https://doi.org/10.1021/jacs.4c10257
22. Jin-Quan Dou, Gao-Chao Zhao, Lei Xie, Peng Tong, Jie Yang, Wen-Hai Song, Ran-Ran Zhang, Li-Hua Yin, Yu-Ping Sun. Diffuse Ferroelectric Phase Transition-Dependent Photovoltaic Effect in BiFeO3–BaTiO3-Based Solid Solutions. Inorganic Chemistry 2024, 63 (49) , 23141-23149. https://doi.org/10.1021/acs.inorgchem.4c03473
23. Vinh-Dien Le, Gabrielle J. Grey, Ill-hyuk Han, Mark D. Hammig. Size and Shape Modulation of Cu2S Nanoplates via Chemical Reduction with NaOH and NH3·H2O. ACS Omega 2024, 9 (47) , 46929-46942. https://doi.org/10.1021/acsomega.4c06316
24. Michele S. de Lima, Aline L. Schio, Cesar Aguzzoli, Wellington V. de Souza, Mariana Roesch-Ely, Leonardo M. Leidens, Carla D. Boeira, Fernando Alvarez, Mariana A. Elois, Gislaine Fongaro, Carlos A. Figueroa, Alexandre F. Michels. Visible Light-Driven Photocatalysis and Antibacterial Performance of a Cu-TiO2 Nanocomposite. ACS Omega 2024, 9 (47) , 47122-47134. https://doi.org/10.1021/acsomega.4c07515
25. Shubhanshu Agarwal, Kiruba Catherine Vincent, Rakesh Agrawal. Quantitative Scales for Haliphilicity of Metals: Tailoring the Halide Affinity of Alkaline Earth Metals to Synthesize Chalcogenide Perovskite BaMS3 (M = Zr, and Hf) and Cu2BaSnS4 Compounds. ACS Applied Energy Materials 2024, 7 (22) , 10584-10595. https://doi.org/10.1021/acsaem.4c02205
26. Jiwen Chen, Ruina Xuan, Yixin Dou, Chengbing Xu, Tianxiang Lu, Zhuo Jiang, Deng Ding, Chunlei Wang, Juntao Yan, Bingxin Yang. Enhanced Piezoelectric Photocatalysis Performance of Polymers/P25 Nanofibers on Rhodamine B Remediation via Polar Functional Group Engineering. ACS Applied Polymer Materials 2024, 6 (22) , 13671-13680. https://doi.org/10.1021/acsapm.4c02369
27. Yueying Zheng, Fan Wang, Dawei Lan, Quhan Chen, Chenxi Wang, Honglei Zhang, Min Liu, Hao Liu, Tao Wu. Enhanced Visible-Light-Driven Photocatalytic Hydrogen Production by Internal Electric Fields Generated by the Rational Design and Synthesis of ZIF-Derived Co3O4/ZnIn2S4 with Z-Scheme Heterojunctions. Industrial & Engineering Chemistry Research 2024, 63 (46) , 20113-20124. https://doi.org/10.1021/acs.iecr.4c02849
28. Manjeet Mor, Manish Kumar Vishwakarma, Deepak Yadav, Puneet Jain. Impact of N+ Ion Irradiation on the Electrochemical Behavior of ZnO Thin Film Electrode–Electrolyte Interfaces. Langmuir 2024, 40 (46) , 24350-24359. https://doi.org/10.1021/acs.langmuir.4c02807
29. Aymeric Ramiere, Jincheng Huang, Duo Zhao, Yu-Jia Zeng. Ultralow Thermal Conductivity and Very High Seebeck Coefficient in Two-Dimensional TeSe2 Semiconductor. Inorganic Chemistry 2024, 63 (46) , 22162-22169. https://doi.org/10.1021/acs.inorgchem.4c03647
30. Jiangguli Peng, YiXu Wang, Michal Fečík, Lkhamsuren Bayarjargal, Richard Dronskowski. pH-Controlled Synthesis of Mercury Cyanamides/Carbodiimides and Piezocatalytic Studies of the Noncentrosymmetric Ones. ACS Applied Materials & Interfaces 2024, 16 (45) , 61946-61956. https://doi.org/10.1021/acsami.4c11711
31. S. M. Hossein Hejazi, Mahdi Shahrezaei, Sergii Kalytchuk, Josef Kašlík, Vojtěch Kupka, Alessia Zollo, Mario Chiesa, Stefano Livraghi, Radek Zbořil, Marco Altomare, Štěpán Kment, Alberto Naldoni. Suppressing Charge Recombination by Engineering Homojunctions in Brookite TiO2 Nanorods for Enhanced Photocatalytic Hydrogen Evolution. ACS Applied Energy Materials 2024, 7 (20) , 9422-9432. https://doi.org/10.1021/acsaem.4c01950
32. Mithun Prakash Ravikumar, Toan-Anh Quach, Bharagav Urupalli, Krishtappa Manjunatha, Mamatha Kumari Murikinati, Shankar Muthukonda Venkatakrishnan, Sheng Yun Wu, Trong-On Do, Sakar Mohan. Design Principles and Interfacial Engineering in an In Situ Grown Nickel Oxy-Nitride (NixOyNz) System Manifesting Synergistic Properties for Photocatalysis. ACS Applied Energy Materials 2024, 7 (20) , 9168-9185. https://doi.org/10.1021/acsaem.4c01311
33. Norifumi Asakuma, Minami Iijima, Tomoyuki Tamura, Sawao Honda, Daisuke Urushihara, Toru Asaka, Samuel Bernard, Yuji Iwamoto. In Situ Single-phase Formation of LaCl(CN2) Mixed-Anion Compound Via Controlled Pyrolysis of La3+ Modified Melamine Precursor. Inorganic Chemistry 2024, 63 (43) , 20380-20387. https://doi.org/10.1021/acs.inorgchem.4c02605
34. Thu D. Nguyen, Chenfeng Huang, George Tsilomelekis, Fuat E. Celik. Differential Diffuse Reflectance Spectral Calculation of Crystalline Composition and Bandgap Energy in Metal Oxides Mixtures. The Journal of Physical Chemistry C 2024, 128 (42) , 18051-18062. https://doi.org/10.1021/acs.jpcc.4c03763
35. Mohammed S. Abdelbassit, Zhanghao Ren, Samuel Yick, Kai Sun, Ziyun Wang, Tilo Söhnel. Discrete Ru(Sn)6 Octahedra Encapsulated in Oxoindate Channels: RuSn6In6O16 with Highly Ordered In/Sn Sites. Chemistry of Materials 2024, Article ASAP.
36. Juanita Hidalgo, Joachim Breternitz, Daniel M. Többens, Diana K. LaFollette, Charles N. B. Pedorella, Meng-Ju Sher, Susan Schorr, Juan-Pablo Correa-Baena. Br-Induced Suppression of Low-Temperature Phase Transitions in Mixed-Cation Mixed-Halide Perovskites. Chemistry of Materials 2024, 36 (20) , 10167-10175. https://doi.org/10.1021/acs.chemmater.4c01670
37. Md Ariful Hoque, Josiel Barrios Cossio, Marcelo I. Guzman. Photocatalysis of Adsorbed Catechol on Degussa P25 TiO2 at the Air–Solid Interface. The Journal of Physical Chemistry C 2024, 128 (41) , 17470-17482. https://doi.org/10.1021/acs.jpcc.4c05777
38. Muhammad Abiyyu Kenichi Purbayanto, Madhurya Chandel, Dominika Bury, Anna Wójcik, Dorota Moszczyńska, Anika Tabassum, Vadym N. Mochalin, Michael Naguib, Agnieszka Maria Jastrzębska. Microwave-Assisted Hydrothermal Synthesis of Photocatalytic Truncated-Bipyramidal TiO2/Ti3CN Heterostructures Derived from Ti3CN MXene. Langmuir 2024, 40 (41) , 21547-21558. https://doi.org/10.1021/acs.langmuir.4c02444
39. Raphael Fortulan, Noushin Raeisi Kheirabadi, Panagiotis Mougkogiannis, Alessandro Chiolerio, Andrew Adamatzky. Boolean Circuits in Colloidal Mixtures of ZnO and Proteinoids. ACS Omega 2024, 9 (41) , 42127-42136. https://doi.org/10.1021/acsomega.4c02468
40. Sujin Lee, Seohyeon Kim, Suhyun Park, Dayeong Gang, Su-Hwan Kim, Hyo-Jin Ahn, Minsu Gu. Enhanced Photocatalytic Kinetics of Hybrid TiO2 Photocatalysts Sheathed with Polydopamine toward Efficient H2O2 Production. ACS Applied Energy Materials 2024, 7 (19) , 8562-8571. https://doi.org/10.1021/acsaem.4c01511
41. David Šorm, Jiří Brus, Albin Pintar, Jan Sedláček, Sebastijan Kovačič. Hierarchically Porous Polyacetylene Networks: Adsorptive Photocatalysts for Efficient Bisphenol A Removal from Water. ACS Polymers Au 2024, 4 (5) , 420-427. https://doi.org/10.1021/acspolymersau.4c00032
42. Getye Behailu Yitagesu, Dereje Tsegaye Leku, Abebaw Matebu Seyume, Getachew Adam Workneh. Biosynthesis of TiO2/CuO and Its Application for the Photocatalytic Removal of the Methylene Blue Dye. ACS Omega 2024, 9 (40) , 41301-41313. https://doi.org/10.1021/acsomega.4c03472
43. Subhendu Jana, Eric A. Gabilondo, Machima Mongkhonratanachai, Yujie Zhang, P. Shiv Halasyamani, Paul A. Maggard. Large Mid-Infrared Second-Harmonic Generation in Eu(II)-Based Quaternary Chalcogenides. Chemistry of Materials 2024, 36 (19) , 9750-9761. https://doi.org/10.1021/acs.chemmater.4c01885
44. Htoo Thiri Htet, Yoonsung Jung, Yejoon Kim, Sanghan Lee. Enhanced Photoelectrochemical Water Splitting Using NiMoO4/BiVO4/Sn-Doped WO3 Double Heterojunction Photoanodes. ACS Applied Materials & Interfaces 2024, 16 (39) , 52383-52392. https://doi.org/10.1021/acsami.4c11095
45. Bela D Bhuskute, Harri Ali-Löytty, Jesse Saari, Antti Tukiainen, Mika Valden. Ti3+ Self-Doping-Mediated Optimization of TiO2 Photocatalyst Coating Grown by Atomic Layer Deposition. ACS Applied Engineering Materials 2024, 2 (9) , 2278-2284. https://doi.org/10.1021/acsaenm.4c00372
46. Elius Hossain, Kye-Si Kwon. Fabrication and Characterization of Zinc Oxide Nanorods on Electrohydrodynamic Jet Printed Silver Micropillars. ACS Applied Electronic Materials 2024, 6 (9) , 6466-6476. https://doi.org/10.1021/acsaelm.4c00946
47. Vinay Kumar Sriramadasu, Santanu Bhattacharyya. Hierarchical Hybrids Made of Mixed Metal-Based Sillén-Structured CdxBiO2Br @ Graphene Oxide for Efficient Photocatalytic H2O2 Production. The Journal of Physical Chemistry C 2024, 128 (37) , 15286-15297. https://doi.org/10.1021/acs.jpcc.4c03838
48. B. Durga Lakshmi, Betha Veera Vamsi Krishna, P. Tirupathi Rao, Abhinash Marukurti, Vasudha K, Esub Basha Sk, K Ramachandra Rao. Novel Synthesis and Biophysical Characterization of Zinc Oxide Nanoparticles Using Virgin Coconut Oil. ACS Omega 2024, 9 (37) , 38396-38408. https://doi.org/10.1021/acsomega.4c01727
49. Xian-Lan Chen, Shi-Wei Fu, Hao Zhang, Jian Yang, Xianglin Xiang, Zong-Yan Zhao. Strain-Driven Phase Transitions in Delafossite Cu1–xAxAlO2: A Key to Enhanced Photo(electro)catalytic Performance. ACS Applied Materials & Interfaces 2024, 16 (36) , 47486-47503. https://doi.org/10.1021/acsami.4c07982
50. Mirosław Mączka, Szymon Smółka, Dagmara Stefańska, Anna Gągor, Jan K. Zaręba, Katarzyna Fedoruk-Piskorska, Maciej Ptak, Dawid Drozdowski, Adam Sieradzki. Multinoncentrosymmetric Two-Dimensional Trilayered Lead Bromide Perovskites with Methylhydrazinium Cations: Lattice Dynamics, Phase Transitions, Dielectric Response, and Optical Properties. Chemistry of Materials 2024, 36 (17) , 8286-8299. https://doi.org/10.1021/acs.chemmater.4c01174
51. Lukáš Petřkovský, Ivo Kuřitka, Jiří Zedník, Jiří Vohlídal, Vojtěch Nádaždy, Jakub Ševčík, David Škoda, Bita Ghasemi, Michal Urbánek, Barbora Hanulíková, Pavel Urbánek. Revival of Polyacetylenes in Electronics: Green Light-Emitting Diodes. Macromolecules 2024, 57 (16) , 7808-7819. https://doi.org/10.1021/acs.macromol.4c00862
52. Raphael Präg, Moritz Kölbach, Fatwa F. Abdi, Ibbi Y. Ahmet, Markus Schleuning, Dennis Friedrich, Roel van de Krol. Photoelectrochemical Properties of CuFeO2 Photocathodes Prepared by Pulsed Laser Deposition. Chemistry of Materials 2024, 36 (16) , 7764-7780. https://doi.org/10.1021/acs.chemmater.4c00903
53. Anna Jędras, Jakub Matusik, Esakkinaveen Dhanaraman, Yen-Pei Fu, Grzegorz Cempura. Tuning the Structural and Electronic Properties of Zn–Cr LDH/GCN Heterostructure for Enhanced Photodegradation of Estrone in UV and Visible Light. Langmuir 2024, 40 (34) , 18163-18175. https://doi.org/10.1021/acs.langmuir.4c01897
54. Anders B. Borup, Nanna Bjerre-Christensen, Andreas D. Bertelsen, Aref H. Mamakhel, Martin Bondesgaard, Bo B. Iversen. Continuous-Flow Synthesis of Zn1–xMnxS Nanoparticles at Ambient Conditions. Inorganic Chemistry 2024, 63 (34) , 15716-15723. https://doi.org/10.1021/acs.inorgchem.4c01629
55. Spandana Gonuguntla, Chandra Shobha Vennapoosa, B. Moses Abraham, Annadanam V. Sesha Sainath, Ujjwal Pal. Charge Transfer-Regulated Bimetallic ZnCd-ZIF-8/Graphene Oxide Hybrid Nanostructures for Solar Hydrogen Generation. ACS Applied Nano Materials 2024, 7 (16) , 18146-18156. https://doi.org/10.1021/acsanm.3c02870
56. Xiaoping Chen, Ira Volkova, Yulong Wang, Ziyu Zhang, Christian A. Nijhuis. Gradual Change between Coherent and Incoherent Tunneling Regimes Induced by Polarizable Halide Substituents in Molecular Tunnel Junctions. Journal of the American Chemical Society 2024, 146 (33) , 23356-23364. https://doi.org/10.1021/jacs.4c06295
57. Anastasiya Popova, Darya Yu. Advakhova, Alexander N. Sheveyko, Konstantin A. Kuptsov, Pavel Slukin, Sergei G. Ignatov, Alla Ilnitskaya, Roman V. Timoshenko, Alexander S. Erofeev, Aleksandr A. Kuchmizhak, Balasubramanian Subramanian, Dmitry V. Shtansky. Synergistic Bactericidal Effect of Zn2+ Ions and Reactive Oxygen Species Generated in Response to Either UV or X-ray Irradiation of Zn-Doped Plasma Electrolytic Oxidation TiO2 Coatings. ACS Applied Bio Materials 2024, 7 (8) , 5579-5596. https://doi.org/10.1021/acsabm.4c00685
58. Natalia Majewska, Mu-Huai Fang, Sebastian Mahlik. Photoelectric Studies as the Key to Understanding the Nonradiative Processes in Chromium Activated NIR Materials. Journal of the American Chemical Society 2024, 146 (32) , 22807-22817. https://doi.org/10.1021/jacs.4c08011
59. Qinyi Zhu, Shuoshuo Zang, Guoqing Xu, Yan Yu, Hewen Liu. Color Turning of One-Dimensional Broadband Emissive Organic Lead Bromide Perovskites. The Journal of Physical Chemistry C 2024, 128 (31) , 12822-12828. https://doi.org/10.1021/acs.jpcc.4c02556
60. Long Chen, Jiyou Zhong. Efficient and Tunable Near-Infrared Luminescence in Cubic Phosphate K2AlTi(PO4)3:Cr3+ for Spectroscopy Applications. ACS Applied Materials & Interfaces 2024, 16 (31) , 41119-41126. https://doi.org/10.1021/acsami.4c06635
61. Milind Pawar, Anthony Annerino, Jacob Shell, Pelagia-Irene Gouma. Photocatalytic Desulfurization of Thiophene with Chevrel Phase Ni2Mo6S8 Synthesized by SHS. ACS Omega 2024, 9 (31) , 33935-33940. https://doi.org/10.1021/acsomega.4c04213
62. Qiang Wang, Lina Kong, Jianping Xu, Baozeng Zhou, Xiaofan Liu, Ziyu Lin, Shaobo Shi, Xiaosong Zhang, Lan Li. Dual-Driven Interfaces of a CoP/CoO Cocatalyst on a Host Photocatalyst for Rapid Charge Transport in Solar-Driven H2 Evolution. ACS Sustainable Chemistry & Engineering 2024, 12 (31) , 11717-11727. https://doi.org/10.1021/acssuschemeng.4c03443
63. Wenli Bi, Jia Wang, Ruoyu Zhang, Qingfeng Ge, Xinli Zhu. Tuning Interfacial Sites of WOx/Pt for Enhancing Reverse Water Gas Shift Reaction. ACS Catalysis 2024, 14 (15) , 11205-11217. https://doi.org/10.1021/acscatal.4c02341
64. Do Hyung Han, Hyunsu Park, Tomoyo Goto, Yeongjun Seo, Yoshifumi Kondo, Sunghun Cho, Tohru Sekino. Stoichiometric Study on Ion Composition of a Precursor in Chemical Bottom-Up Synthesis for Peroxo-Titanate. ACS Omega 2024, 9 (30) , 33293-33300. https://doi.org/10.1021/acsomega.4c05470
65. Shalu Atri, Elham Loni, Frantisek Zazimal, Karol Hensel, Maria Caplovicova, Gustav Plesch, Xin Lu, Rajamani Nagarajan, Michael Naguib, Olivier Monfort. MXene-Derived Oxide Nanoheterostructures for Photocatalytic Sulfamethoxazole Degradation. ACS Applied Nano Materials 2024, 7 (14) , 16506-16515. https://doi.org/10.1021/acsanm.4c02523
66. Benyuan Cheng, Hongbo Lou, Zhidan Zeng, Yi Liu, Qiaoshi Zeng. Structural Phase Transition in BiVO4 Nanosheets under High Pressure. The Journal of Physical Chemistry C 2024, 128 (29) , 12267-12273. https://doi.org/10.1021/acs.jpcc.4c03113
67. Sandeep Kumar Singh, Sankeerthana Avasarala, Mahima S, Suryasarathi Bose. Persea Americana Leaf Extract-Derived Nanohybrids: A Sustainable and Green Approach for Rapid Photocatalytic Degradation of Organic Contaminants in Water. ACS Sustainable Resource Management 2024, 1 (7) , 1501-1511. https://doi.org/10.1021/acssusresmgt.4c00118
68. Mengjie Zhou, Shuo Xu, Wenjie Zhang, Ge Shi, Yanjie He, Xiaoguang Qiao, Xinchang Pang. How Luminescence Performances of Silicon-Doped Carbon Dots Contribute to Copper-Catalyzed photoATRP?. ACS Catalysis 2024, 14 (14) , 10418-10426. https://doi.org/10.1021/acscatal.4c02203
69. Volker Seiß, Dominik Eitel, Uta Helbig, Maik Eichelbaum. Charge Carrier Dynamics in Undoped and N-Doped Titania Nanolayers upon Ultraviolet and Visible Light Irradiation. The Journal of Physical Chemistry C 2024, 128 (28) , 11845-11857. https://doi.org/10.1021/acs.jpcc.4c01954
70. Claire D. Hallock, Michael J. Rose. Electrochemical Impedance of Well-Passivated Semiconductors Reveals Bandgaps, Fermi Levels, and Interfacial Density of States. Journal of the American Chemical Society 2024, 146 (28) , 18989-18998. https://doi.org/10.1021/jacs.4c02738
71. Karolina Syrek, Sebastian Kotarba, Marta Zych, Marcin Pisarek, Tomasz Uchacz, Kamila Sobańska, Łukasz Pięta, Grzegorz Dariusz Sulka. Surface Engineering of Anodic WO3 Layers by In Situ Doping for Light-Assisted Water Splitting. ACS Applied Materials & Interfaces 2024, 16 (28) , 36752-36762. https://doi.org/10.1021/acsami.4c02927
72. Szymon Dudziak, Jakub Karczewski, Adam Ostrowski, Grzegorz Trykowski, Kostiantyn Nikiforow, Anna Zielińska-Jurek. Fine-Tuning the Photocatalytic Activity of the Anatase {1 0 1} Facet through Dopant-Controlled Reduction of the Spontaneously Present Donor State Density. ACS Materials Au 2024, 4 (4) , 436-449. https://doi.org/10.1021/acsmaterialsau.4c00008
73. Khadijah MohammedSaleh Katubi, Nusrat Shaheen, Sonia Zulfiqar, Amna Irshad, Ziyad Awadh Alrowaili, Mohammed Sultan Al-Buriahi, Imran Shakir, Muhammad Farooq Warsi, Eric W. Cochran. Innovative Nanocomposites for Enhanced Photocatalytic Removal of Hazardous Pollutants: Probing the Role of CuO/Fe2O3 and MXene Synergy. Industrial & Engineering Chemistry Research 2024, 63 (27) , 11922-11938. https://doi.org/10.1021/acs.iecr.4c00918
74. Charles H. Wood, Raymond E. Schaak. Synthetic Roadmap to a Large Library of Colloidal High-Entropy Rare Earth Oxyhalide Nanoparticles Containing up to Thirteen Metals. Journal of the American Chemical Society 2024, 146 (27) , 18730-18742. https://doi.org/10.1021/jacs.4c06413
75. Wansun Kim, Jisang Han, Yoo Jin Kim, Hyerin Lee, Tae Gi Kim, Jae-Ho Shin, Dong-Ho Kim, Ho Sang Jung, Sang Woong Moon, Samjin Choi. Molybdenum Disulfide-Assisted Spontaneous Formation of Multistacked Gold Nanoparticles for Deep Learning-Integrated Surface-Enhanced Raman Scattering. ACS Nano 2024, 18 (27) , 17557-17569. https://doi.org/10.1021/acsnano.4c00978
76. David S. Pate, Griffin C. Spence, Lisa S. Graves, Indika U. Arachchige, Ümit Özgür. Size-Tunable Band Structure and Optical Properties of Colloidal Silicon Nanocrystals Synthesized via Thermal Disproportionation of Hydrogen Silsesquioxane Polymers. The Journal of Physical Chemistry C 2024, 128 (25) , 10483-10491. https://doi.org/10.1021/acs.jpcc.4c01462
77. Feiyue Ge, Yuji Zhao, Changsheng Feng, Xuefei Li, Jiaqi Wang, Haixia Liu, Lijun Hu, Yue Chen, Feifan Chen, Fang Cheng, Hai-Yan Wei, Xue-Jun Wu. Elucidating Facet-Dependent Photocatalytic Activities of Metastable CdS and Au@CdS Core–Shell Nanocrystals. ACS Applied Materials & Interfaces 2024, 16 (25) , 32847-32856. https://doi.org/10.1021/acsami.4c04195
78. Damanpreet Kaur, Rohit Dahiya, Nadeem Ahmed, Mukesh Kumar. Vertically Graded Oxygen Vacancies in Amorphous Ga2O3 for Offsetting the Conventional Trade-Off between Photoresponse and Response Time in Solar-Blind Photodetectors. ACS Applied Electronic Materials 2024, 6 (6) , 4746-4753. https://doi.org/10.1021/acsaelm.4c00759
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80. Bright Ngozichukwu, Eugenie Pranada, Denis Johnson, Abdoulaye Djire. Nanolayered Ti4N3Tx MXene Retains Its Electrocatalytic Properties after Prolonged Immersion in Solvents. ACS Applied Nano Materials 2024, 7 (11) , 13765-13774. https://doi.org/10.1021/acsanm.4c02503
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