物理学报2025，Vol.74Issue(7)：238-247,10.DOI:10.7498/aps.74.20241434
S,Se共掺杂Si光电特性的第一性原理计算分析
First principles study of photoelectric properties of(S,Se)co-doped Si
摘要
Abstract
In order to provide more accurate theoretical guidance for improving photoelectric properties of chalcogens doped silicon,the lattice structure,stability,band structure,density of state and optical properties of(S,Se)co-doped silicon are systematically investigated based on the first principles,and the related properties are compared with those of S-doped and Se-doped silicon.The calculated results show that the photoelectric characteristics of S-doped Si and Se-doped Si are extremely similar to each other,with a new impurity band appearing in their bandgap.This new impurity band primarily results from the contributions of the 3s state electrons of S and the 4s state electrons of Se,promoting the absorption of low-energy photons and increasing the optical absorptivity of doped Si in the near infrared region.Compared with monocrystalline silicon,the S-doped Si and Se-doped Si have the optical absorption spectra,each with a new peak at 0.6 eV,which is caused by the transition of electrons from the impurity band to the conduction band.The(S,Se)co-doped Si exhibits good stability at operating temperature,and two impurity bands appear between the valence band and conduction band,which are formed by electrons from the 3s state of S and the 4s state of Se,respectively.The optical absorptivity of(S,Se)co-doped Si is greatly improved in the low energy region compared with that of single doped Si,with a new absorption peak appearing at 0.65 eV,similar to the formation observed in singly doped Si.However,due to the indirect transition process between two impurity energy bands,the absorption peak of(S,Se)co-doped Si is larger in the low energy region.Compared with S-doped silicon and Se-doped silicon with the same concentration,the(S,Se)co-doped Si has optical absorptivity that is significantly improved in the range from 0.81 eV to 1.06 eV.This study provides theoretical guidance for applying the(S,Se)co-doped Si to the field of photoelectron such as infrared photodetectors and solar cells.关键词
掺杂Si/第一性原理/光电特性Key words
doped Si/first principles/photoelectric characteristic引用本文复制引用
陈福松,杜玲艳,谭兴毅,李强..S,Se共掺杂Si光电特性的第一性原理计算分析[J].物理学报,2025,74(7):238-247,10.基金项目
国家自然科学基金(批准号:12304469)资助的课题. Project supported by the National Natural Science Foundation of China(Grant No.12304469). （批准号:12304469）
