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Electronic structure and optical properties of As-rich reconstruction phases of Ga0.5Al0.5As (100): A first-principles research

XIAOHUA YU1,* , ZUDE JIN1, FANG LIU2, GUIRONG SHAO1, HUIXIA SUN1

Affiliation

  1. Department of Physics and Electronic Engineering, Yuncheng University, Yuncheng 044000,China
  2. College of Artificial Intelligence, Wuhan Technology and Business University, Wuhan 430065, China

Abstract

Four As-rich reconstruction models: α(2×4), β1(2×4), β2(2×4) and γ(2×4) phases are built, using first-principles method, electrical structure and optical properties of these four phases are researched. Results show that β2(2×4) is the most easily formed reconstructed phase. Sp3 hybrid orbital is changed when the reconstructed phases are formed. The electron transition from VBM to CBM of α(2×4) is the easiest while the photoemission of γ(2×4) phase is easiest. During the formtion of the phases, the metal reflection characteristic region moves towards the lower energy end and the energy range of the metal reflection characteristic region becomes smaller. β2 (2×4) phase is the most favorable to the transmission of photons.

Keywords

First-principles, Semiconductors, Reconstruction phases, Electronic structure, Optical properties.

Citation

XIAOHUA YU, ZUDE JIN, FANG LIU, GUIRONG SHAO, HUIXIA SUN, Electronic structure and optical properties of As-rich reconstruction phases of Ga0.5Al0.5As (100): A first-principles research, Optoelectronics and Advanced Materials - Rapid Communications, 15, 11-12, November-December 2021, pp.607-612 (2021).

Submitted at: April 16, 2021

Accepted at: Nov. 24, 2021