First-Principle Studies on the Ga and As Doping of Germanane Monolayer

• 作者: Lei Liu Liqiang Liu Yanju Ji Yifan Liu
• 来源期刊: 应用数学与应用物理(英文)
• 学科: 化学
• 关键词: Germanane DOPING ELECTRONIC PROPERTIES OPTICAL PROPERTIES FIRST-PRINCIPLE
• 年，卷（期）: 2019,（1）
• 页码范围: 46-54
• 页数: 9页
• 分类号: O6

摘要

The study of energetics, structural, the electronic and optical properties of Ga and As atoms substituted for doped germanane monolayers were studied by first-principles calculations based on density functional theory. Both of the two doping are thermodynamically stable. According to the band structure and partial density of the states, gallium is p-type doping. Impurity bands below the conduction band lead the absorption spectrum moves in the infrared direction. Arsenic doping has impurity level passing through the Fermi level and is n-type doping. The analysis of optical properties confirms the value of bandgap and doping properties.