| Cite this article as: Cheng Si-Yuan,Liu Wen-Tao,Zhu Jian-Guo. First-principle calculation of AgSnO2 contact materials under Ni-S co-doped [J]. J. At. Mol. Phys.(原子与分子物理学报), 2023, 40: 016005 (in Chinese) |
| First-principle calculation of AgSnO2 contact materials under Ni-S co-doped |
| Hits 462 Download times 242 Received:November 01, 2021 Revised:November 25, 2021 |
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AgSnO2 contact material first principle Co-doped electrical properties. |
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| Abstract
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| The conductivity of SnO2 can be improved by doping. Based on the first principle of density functional theory, the lattice parameters, energy band structures and electronic densities of states of single doped Ni-SnO2, S-SnO2 and co-doped Ni-S-SnO2 are calculated by CASTEP software, and their charge layouts are analyzed. The results show that the cell volume increases slightly for S single doping, whereas it decreases slightly for Ni single doping. For Ni-S co-doping, the cell volume also increases slightly, but the increase range is less than that of S single doping. Compared with the undoped SnO2, doping can decrease the cell band gap, increase the impurity energy level, reduce the electron transition energy and enhance its conductivity. At the same time, after doping, the peak near the Fermi energy level decreases, the localization decreases, the bonding between atoms is stronger, and the material is more stable. |
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