摘要
采用基于密度泛函理论中第一性原理的赝势平面波法,分别对本征Mn_(4)Si_(7)、Cr掺杂Mn_(4)Si_(7)以及Cr和Mo双掺Mn_(4)Si_(7)的电子结构及光学性质进行了计算和分析.计算结果表明本征Mn_(4)Si_(7)禁带宽度为E g=0.813 eV,Cr掺杂Mn_(4)Si_(7)禁带宽度为E g=0.730 eV,Cr和Mo双掺Mn_(4)Si_(7)禁带宽度为E g=0.620 eV,均为间接带隙半导体、p型掺杂.此外,在低能区掺杂体系的介电函数、折射率、消光系数、吸收系数以及光电导率均强于本征Mn_(4)Si_(7),表明Cr掺杂Mn_(4)Si_(7)以及Cr和Mo双掺Mn_(4)Si_(7)有运用于红外光电子器件的巨大潜力.
The pseudopotential plane wave method based on the first principle of density functional theory was used to calculate and analyze the electronic structures and optical properties of intrinsic Mn_(4)Si_(7),Cr doped Mn_(4)Si_(7)and Cr,Mo co-doped Mn_(4)Si_(7).The results show that the forbidden band width of intrinsic Mn_(4)Si_(7)is E g=0.813 eV,the forbidden band width of Cr doped Mn_(4)Si_(7)is E g=0.730 eV,and the forbidden band width of Cr,Mo co-doped Mn_(4)Si_(7)is E g=0.620 eV,all of which are indirect band-gap semiconductor and P-type doping.In addition,the dielectric function,refractive index,extinction coefficient,absorption coefficient and photoconductivity of the doped system in the low energy area are all stronger than the intrinsic Mn_(4)Si_(7),indicating that Cr doped Mn_(4)Si_(7)and Cr,Mo co-doped Mn_(4)Si_(7)have great potential to be used in infrared optoelectronic devices.
作者
杨顺吉
张晋敏
谢杰
冯磊
贺腾
YANG Shun-Ji;ZHANG Jin-Min;XIE Jie;FENG Lei;HE Teng(Institute of New Optoelectronic Materials and Technology,College of Big Data and Information Engineering,Guizhou University,Guiyang 550025,China)
出处
《原子与分子物理学报》
CAS
北大核心
2021年第5期142-148,共7页
Journal of Atomic and Molecular Physics
基金
贵州省自然科学基金(黔科合基础[2018]1028)
贵州大学研究生重点课程项目(贵大研ZDKC[2015]026)
国家自然科学基金(61264004)
贵州省高层次创新型人才培养项目(黔科合人才(2015)4015)。
