| 引用本文格式: 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., 2023, 40(1): 016005 (in Chinese) [程思远,刘文涛,朱建国. AgSnO2触头材料在Ni-S共掺杂下的第一原理性计算 [J]. 原子与分子物理学报, 2023, 40(1): 016005] |
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| AgSnO2触头材料在Ni-S共掺杂下的第一原理性计算 |
| First-principle calculation of AgSnO2 contact materials under Ni-S co-doped |
| 摘要点击 464 全文点击 244 投稿时间：2021-11-01 修订日期：2021-11-25 |
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| DOI编号
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| 中文关键词
AgSnO2电触头材料 第一原理性分析 共掺杂 电性能 |
| 英文关键词
AgSnO2 contact material first principle Co-doped electrical properties. |
| 基金项目
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| 中文摘要
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| 该研究采用掺杂的方式对SnO2的导电性能进行改良，基于密度泛函理论的第一性原理，运用CASTEP软件对单掺杂Ni-SnO2、S-SnO2和共掺杂Ni-S-SnO2的晶格参数、能带结构、电子态密度进行了计算，并对其电荷布居进行了分析.结果表明：S单掺杂时，晶胞体积略微增大；Ni单掺杂时，晶胞体积略微减小；而Ni-S共掺杂时，晶胞体积略微增大但增大幅度小于S单掺杂时的晶胞体积.与未掺杂相比，掺杂使得晶胞禁带减小、杂质能级增多、电子跃迁能减小，使其导电性增强，同时，掺杂使得费米能级附近峰值减小，局域性下降，原子间成键更强，材料更稳定. |
| 英文摘要
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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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