Cr、Sn、Co掺杂对层状二维材料MoSi_(2)N_(4)的电子和光学性能的影响  

Effects of Cr,Sn,Co Doping on Electronic and Optical Properties of Layered Two-Dimensional Material MoSi_(2)N_(4)

作　　者：梁前 罗祥燕 王熠欣 梁永超 谢泉 LIANG Qian;LUO Xiang-Yan;WANG Yi-Xin;LIANG Yong-Chao;XIE Quan(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：《无机化学学报》2022年第5期959-968,共10页Chinese Journal of Inorganic Chemistry

基　　金：supported by the Industryand Education Combination Innovation Platform of Intelligent Manufacturing and Graduate Joint Training Base at Guizhou University(Grant No.2020-520000-83-01-324061);the National Natural Science Foundation of China(Grant No.61264004);the High-Level Creative Talent Training Program in Guizhou Province of China(Grant No.(2015)4015)。

摘　　要：基于新合成的二维材料MoSi_(2)N_(4)(MSN),我们建立了一系列MSN的掺杂模型进行了第一原理计算。首先,我们计算了本征MSN的电子特性,包括其能带结构和态密度。然后我们研究了Cr、Sn和Co掺杂对MSN的电子和光学性质的影响。结果表明,在3种掺杂体系中,Co掺杂体系表现出最低的形成能,这表明Co掺杂体系是最稳定的。通过带隙计算表明,尽管3种掺杂模型都降低了MSN的固有带隙,但却表现出3种不同的电子特性。态密度图也显示,Cr和Co掺杂体系都在导带底(CBM)和价带顶(VBM)附近产生局部尖峰。此外,光学性质的计算中表明,掺杂后体系的光学性质也得到了改善。Based on the newly synthesized two-dimensional material MoSi_(2)N_(4)(MSN),we developed a series of doped models of MSN for first-principles calculations.Firstly,we calculated the electronic properties of intrinsic MSN,including its band structure and density of states.Then we investigated the effects of Cr,Sn,and Co-doping on the electronic and optical properties of MSN.Our work demonstrates that the Co-doped system exhibits the lowest formation energy among the three doped systems,which indicates that the Co-doped system is the most stable one.The calculations of band gaps show that although all three doped models decrease the band gap of intrinsic MSN,three doped systems exhibit three different electronic properties.The densities of state diagrams also show that the Cr-doped system and the Co-doped system both produce local spikes near conduction band minimum(CBM)and valence band maximum(VBM).Furthermore,the optical properties of the MSN have also been improved a lot after doping.

关 键 词：MOSI N 第一原理计算 电子特性 光学特性 

分 类 号：O483[理学—固体物理] O614.812[理学—物理]