Electronic and optical properties of phosphorus doped InI crystal: Ab Initio Study

Wenwen Yan

doi:10.1117/12.2627454

15 November 2022 Electronic and optical properties of phosphorus doped InI crystal: Ab Initio Study

Wenwen Yan

Proceedings Volume 12448, 5th Optics Young Scientist Summit (OYSS 2022); 1244808 (2022) https://doi.org/10.1117/12.2627454
Event: 5th Optics Young Scientist Summit (OYSS 2022), 2022, Fuzhou, China

Abstract

The electronic and optical properties of InI1-xPx are investigated using the first-principles plane-wave ultrasoft pseudopotential method with the framework of density functional theory. Supercell models for pure InI and phosphorus doped InI crystals with three doping concentrations (4.17%, 8.33%, 12.50%) are set up. The geometry optimization for the four models is carried out. The band structure, density of states and absorption spectra of P-doped InI are calculated and analyzed. The results indicate that the band gap of InI_1-xP_x tends to decrease after doping P atoms. But when P concentration is larger than 8.33%, the band gap will increase. Compared with pure InI, the electron transition energy of P-doped InI decreases and the probability of electron transition increases. The absorption spectra of P-doped InI system red-shifted and the absorption coefficient increases in visible region.

Citation Download Citation

Wenwen Yan "Electronic and optical properties of phosphorus doped InI crystal: Ab Initio Study", Proc. SPIE 12448, 5th Optics Young Scientist Summit (OYSS 2022), 1244808 (15 November 2022); https://doi.org/10.1117/12.2627454

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