Ms. Wenwen Yan Profile

Wenwen Yan

at Chongqing University of Arts and Sciences

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Proceedings Article | 15 November 2022 Paper

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

Wenwen Yan

Proceedings Volume 12448, 1244808 (2022) https://doi.org/10.1117/12.2627454

KEYWORDS: Doping, Chemical species, Crystals, Absorption, Optical properties, Phosphorus, Visible radiation, Crystallography

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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.

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