原子与分子物理学报2024，Vol.41Issue(6)：155-160,6.DOI:10.19855/j.1000-0364.2024.066005
二维Ag2S的电子和光电性能的第一性原理研究
First-principles study of electronic and optical properties of two-dimensional Ag2S
摘要
Abstract
Two-dimensional Ag2S is a semiconductor material with an indirect wide band gap.It has received extensive attention due to its unique mechanical properties in and out of plane.In this paper,the electronic and optical properties of two-dimensional Ag2 S are studied by first-principles calculations based on density func-tional theory.The two-dimensional Ag2 S has strong directional anisotropy.By replacing S with O at different concentrations,it is found that the band gap value increases first and then decreases with the increase of O con-centration.Due to the introduction of O element,the symmetry of the two-dimensional Ag2 S structure is re-duced,which causes the distribution discretization of energy band,light absorption and light reflection.The light absorption and light reflection peaks at 4.56～5.36 eV in the y direction gradually decrease with the increase of doping concentration,and there is an obvious blue shift.关键词
替换掺杂/各向异性/光学性质/第一性原理Key words
Replace doping/Anisotropy/Optical properties/First-principles分类
数理科学引用本文复制引用
相悦,张川川,杨文辉,段海明..二维Ag2S的电子和光电性能的第一性原理研究[J].原子与分子物理学报,2024,41(6):155-160,6.基金项目
新疆维吾尔自治区自然科学基金(2022D01C419) （2022D01C419）
