大理大学学报 ›› 2021, Vol. 6 ›› Issue (12): 29-35.

• 物理学 • 上一篇    下一篇

Se掺杂Cu2SCu2O的第一性原理研究

  

  1. 大理大学工程学院,云南大理 671003
  • 收稿日期:2021-07-09 出版日期:2021-12-15 发布日期:2022-01-14
  • 通讯作者: 周豹,讲师,博士,E-mail:bzhou3@163.com。
  • 作者简介:罗亮,硕士研究生,主要从事半导体材料与器件研究。
  • 基金资助:
    国家自然科学基金项目(11564002)

First-Principles Study of Se-Doped Cu2S and Cu2O

  1. College of Engineering, Dali University, Dali, Yunnan 671003, China
  • Received:2021-07-09 Online:2021-12-15 Published:2022-01-14

摘要: Cu2S和Cu2O都属于直接带隙的p型半导体,由于适宜的带隙值(Cu2S~1.2 eV、Cu2O~2.2 eV),在太阳能电池电极材料中具有潜在的应用价值。然而,它们的载流子迁移率不高,能带结构还需进一步优化。对Cu2S、Cu2O两种物质进行Se掺杂的理论模拟研究,通过第一性原理计算其电子结构与光学性质。发现掺杂Se的Cu2S的带隙下降,原子间离子键变弱;掺杂Se的Cu2O的带隙增加,出现了自由电子,提升了载流子的迁移率;掺杂一定量Se的Cu2S和Cu2O的光吸收效率都得到了提升。

关键词:  , Cu2S, Cu2O, Se掺杂, 第一性原理, 电子结构, 光学性质

Abstract: Both Cu2S and Cu2O are p-type semiconductors with direct band gaps. Due to the appropriate band gap values (Cu2S~1.2 eV, Cu2O~2.2 eV), they have potential application value in solar cell electrode materials. However, their carrier mobility is not high, and the band structure needs to be further optimized. A theoretical simulation study of Se doping was carried out on Cu2S and Cu2O, and the electronic structure and optical properties were calculated by first principles. It is found that the band gap of Se-doped Cu2S decreases and the ionic bond between atoms becomes weaker. The band gap of Se-doped Cu2O increases, free electrons appear, and the mobility of carriers is improved. In general, the light absorption efficiency of Cu2S and Cu2O doped with a certain amount of Se have been improved.

Key words: Cu2S, Cu2O, Se doping, first principles, electronic structure, optical properties

中图分类号: