Journal of Dali University ›› 2021, Vol. 6 ›› Issue (12): 29-35.

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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

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

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