第一性原理研究Al掺杂Mn_(4)Si_(7)的电子结构及光学性质  

First-principles study of electronic structures and optical properties of Al doped Mn_(4)Si_(7)

作　　者：张和森 谢泉 钱国林 王熠欣 罗祥燕 王远帆 梁前 陈蓉 ZHANG He-Sen;XIE Quan;QIAN Guo-Lin;WANG Yi-Xin;LUO Xiang-Yan;WANG Yuan-Fan;LIANG Qian;CHEN Rong(College of Big Data and Information Engineering,,Institute of New Optoelectronic Materials and Technology Guizhou University,Guiyang 550025,China)

机构地区：[1]贵州大学大数据与信息工程学院新型光电子材料与技术研究所,贵阳550025

出　　处：《原子与分子物理学报》2023年第2期131-138,共8页Journal of Atomic and Molecular Physics

基　　金：贵州大学智能制造产教融合创新平台及研究生联合培养基地(2020-520000-83-01-324061);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)。

摘　　要：基于密度泛函理论框架下,利用第一性原理计算方法,对本征Mn_(4)Si_(7)以及不同Al掺杂浓度下Mn_(4)Si_(7)的电子结构及光学性质进行系统计算分析.Mn_(4)Si_(7)晶胞中有16个Mn原子及28个Si原子,建立4种Mn_(16-x)Al_(x)Si_(28)(x=0,2,4,8)的掺杂模型,计算结果表明:本征Mn_(4)Si_(7)的禁带宽度E_(g)=0.775 eV,属于间接带隙半导体,Al的掺入导致了Mn_(4)Si_(7)费米能级附近的电子结构发生改变,导带向低能方向发生偏移,价带向高能方向发生偏移,禁带宽度由0.775 eV降至零,呈现出金属性.计算还表明,在光子能量低能区域,Al的掺入使Mn_(4)Si_(7)的介电函数、折射率、吸收及反射系数等光学性质有所提升,改善了Mn_(4)Si_(7)在红外光区的光电性能.The electronic structure and optical properties of intrinsic Mn_(4)Si_(7) and Mn_(4)Si_(7) doped with different Al concentrations were calculated by the first-principles calculation method based on the framework of density functional theory.There are 16 Mn atoms and 28 Si atoms in Mn_(4)Si_(7) unit cell,four doping models of Mn_(16-x)Al_(x)Si_(28)(x=0,2,4,8)were established.The calculation results show that undoped Mn_(4)Si_(7) is an indirect band gap semiconductor and its band gap width is 0.775 eV.The doping of Al causes the electronic structure near the Fermi energy level of Mn_(4)Si_(7) to change,the conduction band shifts to the low-energy direction,the valence band shifts to the high-energy direction,and the band gap becomes zero,showing metallicity.In addition,Al-doped Mn_(4)Si_(7) increases the dielectric function,refractive index,absorption and reflection coefficient and other properties in the low energy region of photon energy,improved the photoelectric properties of Mn_(4)Si_(7) in the infrared region.

关 键 词：第一性原理 Mn_(4)Si_(7) 掺杂 几何结构 光学性质 

分 类 号：O471[理学—半导体物理]