人工晶体学报2024，Vol.53Issue(3)：519-525,7.
N和As掺杂二维GeC光电性质的第一性原理研究
First-Principles Study on the Photoelectric Properties of N and As Doped Two-Dimensional GeC
摘要
Abstract
Based on the first-principles calculations of density functional theory,the stability,electronic structure,and optical properties of single layer GeC,N-doped,As doped,and N-As doped GeC systems were systematically studied.The results show that the single layer GeC is a direct bandgap semiconductor with the bandgap of 2.10 eV.Compared with the single layer GeC,the bandgap and work function of the doped system decrease,indicating that the required energy for electronic transition is relatively small in our doped system.Moreover,the light absorption coefficient of the doped system improves,and the absorption band edge has also undergone a red shift,effectively expanding the response range of the system to light and improving the absorption ability of the system to photons.In addition,the As doped GeC system not only exhibits impurity levels near the Fermi level,but also shows the optimal optical properties such as absorption coefficient,static dielectric function,and extinction coefficient in the low energy region.The above research can provide a theoretical basis for the preparation of relevant GeC photoelectric experiments.关键词
GeC/掺杂/第一性原理/电子结构/光学性质Key words
GeC/doping/first-principle/electronic structure/optical property分类
化学化工引用本文复制引用
李萍,秦彦军,庞国旺,唐玉柱,张遥,王鹏,刘晨曦..N和As掺杂二维GeC光电性质的第一性原理研究[J].人工晶体学报,2024,53(3):519-525,7.基金项目
新疆维吾尔自治区自然科学基金(2021D01B46,2021D01B47) （2021D01B46,2021D01B47）
新疆维吾尔自治区重点研发计划项目(2020B02011) （2020B02011）
