Photocatalytic Performance of Aluminum -Doped Graphene-like ZnO (g-AZO) Monolayer
Keywords:
Two-dimensional materials, Substitutional doping, biaxial strain, Photocatalysis reaction
Abstract
The graphene-like zinc oxide (g-ZnO) monolayer (ML) is a popular two-dimensional (2D) semiconductor. However, its applications are restricted in the photocatalytic water splitting reaction due to low visible absorption and wide optical band gap. Here, in this work, we studied the electronic structure of Al-doped graphene-like ZnO (g-AZO) ML using Density functional theory (DFT) calculations. The photocatalytic performance parameters such as bandgap, band edge levels, and absorption coefficient of g-AZO ML are studied under the application of biaxial strain varying from -10% to +10%. Our calculations show that g-AZO ML has a suitable band gap, band edge positions, and absorption coefficient in the visible range at ε = +9% and +10% tensile strain for photocatalytic water splitting reaction.
References
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[30] S. Chowdhury, P. Venkateswaran, and D. Somvanshi, "Strain-dependent doping and optical absorption in Al-doped graphene-like ZnO monolayer," Solid State Communications, vol. 365, p. 115139, 2023/05/01/ 2023.
[2] P. Ganguly, M. Harb, Z. Cao, L. Cavallo, A. Breen, S. Dervin, et al., "2D Nanomaterials for Photocatalytic Hydrogen Production," ACS Energy Letters, vol. 4, pp. 1687-1709, 2019/07/12 2019.
[3] S. Cho, J.-W. Jang, K.-H. Lee, and J. S. Lee, "Research Update: Strategies for efficient photoelectrochemical water splitting using metal oxide photoanodes," APL Materials, vol. 2, p. 010703, 2014.
[4] S. Hu and M. Zhu, "Ultrathin Two-Dimensional Semiconductors for Photocatalysis in Energy and Environment Applications," ChemCatChem, vol. 11, pp. 6147-6165, 2019.
[5] T. Hisatomi, J. Kubota, and K. Domen, "Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting," Chemical Society Reviews, vol. 43, pp. 7520-7535, 2014.
[6] Y. Ji, M. Yang, H. Dong, T. Hou, L. Wang, and Y. Li, "Two-dimensional germanium monochalcogenide photocatalyst for water splitting under ultraviolet, visible to near-infrared light," Nanoscale, vol. 9, pp. 8608-8615, 2017.
[7] B. Luo, G. Liu, and L. Wang, "Recent advances in 2D materials for photocatalysis," Nanoscale, vol. 8, pp. 6904-6920, 2016.
[8] Y. Li, Y.-L. Li, B. Sa, and R. Ahuja, "Review of two-dimensional materials for photocatalytic water splitting from a theoretical perspective," Catalysis Science & Technology, vol. 7, pp. 545-559, 2017.
[9] S. J. A. Moniz, S. A. Shevlin, D. J. Martin, Z.-X. Guo, and J. Tang, "Visible-light driven heterojunction photocatalysts for water splitting – a critical review," Energy & Environmental Science, vol. 8, pp. 731-759, 2015.
[10] H. Chen, C. Tan, K. Zhang, W. Zhao, X. Tian, and Y. Huang, "Enhanced photocatalytic performance of ZnO monolayer for water splitting via biaxial strain and external electric field," Applied Surface Science, vol. 481, pp. 1064-1071, 2019/07/01/ 2019.
[11] T. Kaewmaraya, A. De Sarkar, B. Sa, Z. Sun, and R. Ahuja, "Strain-induced tunability of optical and photocatalytic properties of ZnO mono-layer nanosheet," Computational Materials Science, vol. 91, pp. 38-42, 2014/08/01/ 2014.
[12] K. K. Korir, E. M. Benecha, F. O. Nyamwala, and E. B. Lombardi, "Tuning electronic structure of ZnO nanowires via 3d transition metal dopants for improved photo-electrochemical water splitting: An ab initio study," Materials Today Communications, vol. 26, p. 101929, 2021/03/01/ 2021.
[13] I. Ahmad, E. Ahmed, and M. Ahmad, "The excellent photocatalytic performances of silver doped ZnO nanoparticles for hydrogen evolution," SN Applied Sciences, vol. 1, p. 327, 2019/03/09 2019.
[14] D. Commandeur, J. McGuckin, and Q. Chen, "Hematite coated, conductive Y doped ZnO nanorods for high-efficiency solar water splitting," Nanotechnology, vol. 31, p. 265403, 2020/04/09 2020.
[15] R. Dom, L. R. Baby, H. G. Kim, and P. H. Borse, "Enhanced Solar Photoelectrochemical Conversion Efficiency of ZnO:Cu Electrodes for Water-Splitting Application," International Journal of Photoenergy, vol. 2013, p. 928321, 2013/09/19 2013.
[16] C.-H. Zhai, R.-J. Zhang, X. Chen, Y.-X. Zheng, S.-Y. Wang, J. Liu, et al., "Effects of Al Doping on the Properties of ZnO Thin Films Deposited by Atomic Layer Deposition," Nanoscale Research Letters, vol. 11, p. 407, 2016/09/17 2016.
[17] Q. Fan, J. H. Yang, Y. Yu, J. P. Zhang, and J. Cao, "Electronic Structure and Optical Properties of Al-doped ZnO from Hybrid Functional Calculations," Chemical Engineering Transactions, vol. 46, pp. 985-990, 12/01 2015.
[18] R. Mahdavi and S. S. A. Talesh, "Sol-gel synthesis, structural and enhanced photocatalytic performance of Al-doped ZnO nanoparticles," Advanced Powder Technology, vol. 28, pp. 1418-1425, 2017/05/01/ 2017.
[19] F. Maldonado and A. Stashans, "Al-doped ZnO: Electronic, electrical and structural properties," Journal of Physics and Chemistry of Solids, vol. 71, pp. 784-787, 2010/05/01/ 2010.
[20] R. Saniz, Y. Xu, M. Matsubara, M. N. Amini, H. Dixit, D. Lamoen, et al., "A simplified approach to the band gap correction of defect formation energies: Al, Ga, and In-doped ZnO," Journal of Physics and Chemistry of Solids, vol. 74, pp. 45-50, 2013/01/01/ 2013.
[21] Y.-F. Xu, H.-S. Rao, X.-D. Wang, H.-Y. Chen, D.-B. Kuang, and C.-Y. Su, "In situ formation of zinc ferrite modified Al-doped ZnO nanowire arrays for solar water splitting," Journal of Materials Chemistry A, vol. 4, pp. 5124-5129, 2016.
[22] X. Zhang, Y. Chen, S. Zhang, and C. Qiu, "High photocatalytic performance of high concentration Al-doped ZnO nanoparticles," Separation and Purification Technology, vol. 172, pp. 236-241, 2017/01/01/ 2017.
[23] B. Sa, Y.-L. Li, J. Qi, R. Ahuja, and Z. Sun, "Strain Engineering for Phosphorene: The Potential Application as a Photocatalyst," The Journal of Physical Chemistry C, vol. 118, pp. 26560-26568, 2014/11/20 2014.
[24] S. Smidstrup, T. Markussen, P. Vancraeyveld, J. Wellendorff, J. Schneider, T. Gunst, et al., "QuantumATK: an integrated platform of electronic and atomic-scale modeling tools," J. Condens. Matter Phys., vol. 32, p. 015901, 2019/10/10 2019.
[25] J. Carmona-Espíndola, J. L. Gázquez, A. Vela, and S. B. Trickey, "Generalized Gradient Approximation Exchange Energy Functional with Near-Best Semilocal Performance," J. Chem. Theory Comput., vol. 15, pp. 303-310, 2019/01/08 2019.
[26] X. Zhao, P. Chen, and T. Wang, "Controlled electronic and magnetic properties of WSe2 monolayers by doping transition-metal atoms," Superlattices and Microstructures, vol. 100, pp. 252-257, 2016/12/01/ 2016.
[27] S. Liu, S. Huang, H. Li, Q. Zhang, C. Li, X. Liu, et al., "Tunable electronic behavior in 3d transition metal doped 2H-WSe2," Physica E: Low-dimensional Systems and Nanostructures, vol. 87, pp. 295-300, 2017/03/01/ 2017.
[28] S. Chowdhury, P. Venkateswaran, and D. Somvanshi, "A systematic study on the electronic structure of 3d, 4d, and 5d transition metal-doped WSe2 monolayer," Superlattices and Microstructures, vol. 148, p. 106746, 2020/12/01/ 2020.
[29] D. Sun, C. Tan, X. Tian, and Y. Huang. (2017, 2017/06//). Comparative Study on ZnO Monolayer Doped with Al, Ga and In Atoms as Transparent Electrodes. Materials (Basel, Switzerland) 10(7). Available:
[30] S. Chowdhury, P. Venkateswaran, and D. Somvanshi, "Strain-dependent doping and optical absorption in Al-doped graphene-like ZnO monolayer," Solid State Communications, vol. 365, p. 115139, 2023/05/01/ 2023.
Published
2024-07-30
How to Cite
[1]
SOMVANSHI, D. and CHOWDHURY, S. 2024. Photocatalytic Performance of Aluminum -Doped Graphene-like ZnO (g-AZO) Monolayer. IIChE-CHEMCON. (Jul. 2024). DOI:https://doi.org/10.36375/prepare_u.iiche.a409.
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