新型二维拉胀材料SiGeS的电子结构和光学性质的研究  

THE ELECTRONIC STRUCTURE AND OPTOELECTEONIC PROPERTIES OF NOVEL TWO-DIMENSIONAL EXPANSIVE MATERIAL SiGeS

作　　者：李金云 伍冬兰[1] 倪雯雯 黄金平 彭志斌 叶之成 LI Jinyun;WU Donglan;NI Wenwen;HUANG Jinping;PENG Zhibing;YE Zhicheng(School of Mathematics and Physics,Jinggangshan University,Ji’an,Jiangxi 343009,China)

机构地区：[1]井冈山大学数理学院,江西吉安343009

出　　处：《井冈山大学学报(自然科学版)》2025年第1期100-106,共7页Journal of Jinggangshan University (Natural Science)

基　　金：国家自然科学基金项目(11564019,11147158);江西省教育厅科技计划项目(GJJ211015)。

摘　　要：采用第一性原理平面波赝势方法,系统地研究了新型二维拉胀材料SiGeS的物理特性。本研究计算单层SiGeS的能带宽度为0.821eV,属于直接带隙半导体拉胀材料。分波态密度图中费米能级附近,其中价带分别由Si、S原子的3s、3p价电子和Ge原子的4s价电子起主要作用,导带主要由Si、S的3p和Ge的4p价电子的贡献。由获得光学性质参数发现,Ge原子的3d4s价电子和Si、S原子的3p价电子在光子能量为11.08 eV附近发生了共振,在低能区出现了复介电函数的峰值,在可见光到紫外波段光吸收能力较强,其最大吸收系数为9.08×10^(5)cm^(-1)。实验所得到的电子结构和光学性质参数,有望被用于纳米电子、光电子器件和紫外探测器等领域。In this paper,the physical properties of a novel two-dimensional expansive material,SiG eS,have been systematically studied by using first-principles density functional theory with plane wave pseudopotentials.The energy band structure indicates that the novel two-dimensional expansive material SiG eS with a direct band gap width of 0.821 eV.Near the Fermi level,the valence band of density of states is mainly affected by 3s3p valence electrons of Si,S and 4s valence electrons of Ge,and the conduction band is mainly contributed by 3p valence electrons of Si,S and 4p valence electrons of Ge.From the obtained optical characteristic parameters,it is found that at the photon energy of 11.08 eV,the 3d4s of Ge and the 3p electron of Si,S resonate.The peak value of complex dielectric function appears in the low-energy region.The maximum absorption coefficient of the material to ultraviolet light is 9.08×10^(5) cm^(-1).It shows that SiG eS has excellent light absorption ability,with the absorption range from visible light to ultraviolet.The electronic structure and optical properties obtained in this paper can be used in the fields of nano-electronics,nano-mechanics and nano-optics.

关 键 词：拉胀材料SiGeS 密度泛函理论 能带结构 光电性质 

分 类 号：O561.3[理学—原子与分子物理]