Electronic Structure of Mg-, Si-, and Zn-Doped SnO2 Nanowires: Predictions from First Principles
Platonenko A. Piskunov S. Yang T.C.K. Juodkazyte J. Isakoviča I. Popov A.I. Junisbekova D. Baimukhanov Z. Dauletbekova A.
May 2024Multidisciplinary Digital Publishing Institute (MDPI)
Materials
2024#17Issue 10
We investigated the electronic structure of Mg-, Si-, and Zn-doped four-faceted [001]- and [110]-oriented SnO2 nanowires using first-principles calculations based on the linear combination of atomic orbitals (LCAO) method. This approach, employing atomic-centered Gaussian-type functions as a basis set, was combined with hybrid density functional theory (DFT). Our results show qualitative agreement in predicting the formation of stable point defects due to atom substitutions on the surface of the SnO2 nanowire. Doping induces substantial atomic relaxation in the nanowires, changes in the covalency of the dopant–oxygen bond, and additional charge redistribution between the dopant and nanowire. Furthermore, our calculations reveal a narrowing of the band gap resulting from the emergence of midgap states induced by the incorporated defects. This study provides insights into the altered electronic properties caused by Mg, Si, and Zn doping, contributing to the further design of SnO2 nanowires for advanced electronic, optoelectronic, photovoltaic, and photocatalytic applications.
ab initio calculation , density functional theory , doped nanowires , electronic structure , SnO2
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Institute of Solid State Physics, University of Latvia, 8 Kengaraga Str., Riga, LV-1063, Latvia
Department of Chemical Engineering and Biotechnology, National Taipei University of Technology, 1 Zhongxiao E. Rd. Sec,. 3, Daan District, Taipei City, 106, Taiwan
Centre for Physical Sciences and Technology, Sauletekio Av. 3, Vilnius, LT-10257, Lithuania
Department of Technical Physics, L.N. Gumilyov Eurasian National University, Satpayev Str. 2, Astana, 010008, Kazakhstan
Institute of Solid State Physics
Department of Chemical Engineering and Biotechnology
Centre for Physical Sciences and Technology
Department of Technical Physics
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