铝、镁和镍掺杂二硫化锡光学特性的第一性原理研究  

First-principles investigation on the optical property of Al,Mg,and Ni-doped tin disulfide

作　　者：段伟帅 祝新发 贺彪 贾惜羽 孙春 范超 王蒙军 郑宏兴 DUAN Weishuai;ZHU Xinfa;HE Biao;JIA Xiyu;SUN Chun;FAN Chao;WANG Mengjun;ZHENG Hongxing(School of Electronic and Information Engineering,Hebei University of Technology,Tianjin 300401,China)

机构地区：[1]河北工业大学电子信息工程学院,天津300401

出　　处：《河北工业大学学报》2024年第4期60-66,共7页Journal of Hebei University of Technology

基　　金：国家自然科学基金资助项目(6180403)。

摘　　要：利用基于密度泛函理论的第一性原理计算,研究了铝、镁、镍掺杂二硫化锡的能带结构和光学特性。对能带结构的分析可以发现掺杂二硫化锡的带隙值均降低,其中主族元素铝和镁对价带产生影响,而过渡元素镍对导带产生明显影响。对光学特性的研究可以观察到掺杂原子的引入导致二硫化锡的复介电常数和复折射率显著降低,吸收系数和反射系数的峰值呈现红移现象,且铝掺杂二硫化锡和镁掺杂二硫化锡的吸收系数降低,而镍掺杂二硫化锡的吸收系数有所增强。本文的研究结果为通过掺杂方法来优化二硫化锡的光学特性提供了理论指导。The band structures and optical properties of aluminum(Al),magnesium(Mg),and nickel(Ni)-doped tin di⁃sulfide(SnS2)are investigated through first-principles calculations based on density functional theory(DFT).The analysis of the band structure reveals a noteworthy reduction of the band gap of the doped SnS2.The main group elements Al and Mg primarily influence the valence band,while the transition element Ni exert a significant impact on the conduction band.The research of the optical properties showed that the introduction of dopant atoms leads to a significant decrease in the complex dielectric constant and complex refractive index of SnS2.The peaks of absorption coefficient and reflec⁃tion coefficient also show a redshift.The absorption coefficient of Al-doped SnS2 and Mg-doped SnS2 both decrease,while the absorption coefficient of Ni-doped SnS2 increases.The results in this work would provide a theoretical guide for opti⁃mizing the optical properties of SnS2 by doping method.

关 键 词：二硫化锡 掺杂 二维材料 光电特性 第一性原理计算 

分 类 号：TN304.2[电子电信—物理电子学]