Y(In、Zn、Cu)掺杂Ⅷ型Sn基笼合物Ba_(8)Ga_(16)Sn_(30)的第一性原理研究  

First-principles study of Y(In,Zn,Cu)doping inⅧ-type Sn-based clathrates Ba_(8)Ga_(16)Sn_(30)

作　　者：姚昱岑 龙勇[2] 李金[2] 武欢[2] 何晔[2] 谭宁会 李璐[1] 程江[1] YAO Yucen;LONG Yong;LI Jin;WU Huan;HE Ye;TAN Ninghui;LI Lu;CHENG Jiang(School of Materials Science and Engineering, Chongqing University of Arts and Sciences,Chongqing 402160, China;26th Institute of China Electronics Technology Group Corporation,Chongqing 400060, China)

机构地区：[1]重庆文理学院材料科学与工程学院,重庆402160 [2]中国电子科技集团公司第二十六研究所,重庆400060

出　　处：《功能材料》2021年第6期6157-6161,共5页Journal of Functional Materials

基　　金：国防创新特区计划资助项目(19-H863);重庆市自然科学基金资助项目(cstc2017jcyjAX0141);重庆市教委科学技术研究资助项目(KJQN202001346,KJ1711281,KJQN201901348);重庆机器人与智能制造领域技术创新成果产业化公共服务平台资助项目(2019-00900-1-1)。

摘　　要：Ⅷ型笼合物因独特的结构表现出电子晶体-声子玻璃特性,通过元素掺杂,笼合物热电性能可获得进一步提升。元素掺杂可以优化材料能带结构和态密度分布,但对于热电性能提升机制并不明确。根据第一性原理对Ⅷ型Sn基笼合物晶格参数、能带结构、态密度等进行计算,同时结合In、Zn、Cu等元素对笼合物掺杂计算的结果,从能带结构角度阐明元素掺杂对笼合物材料热电性能的影响。研究表明,In、Zn、Cu等元素掺杂都提高了材料的体模量,降低了材料的带隙,In、Zn、Cu的掺杂在引入杂质能级的同时改变了材料框架原子的电子分布,从而优化了材料的热电性能。然而不同掺杂元素在s、p、d层的电子分布不同导致材料总体能带结构差异明显。TypeⅧsingle crystal clathrates exhibit good characteristics of electron crystal-phonon glass because the special crystal structure.And the thermoelectric performance could be further improved be elemental doping,which could bring obvious improvement for the energy band structure and density of states.However,the mechanism here is not very clear.In this paper,we use first principles to calculate the lattice constant,band structure,density of states,etc.of typeⅧSn-based clathrates.These clathrates are set in form of original structure or structures doped with In,Zn,Cu and other elements.Studies have shown that the In,Zn and Cu doping increases the bulk modulus of the material,and reduces its band gap.Moreover,the In,Zn,Cu doping introduces impurity energy level,and changes the material frame of the atomic electron distribution.The thermoelectric properties of materials are optimized by doping different elements,due to different electronic distribution in the s,p,d layers,resulting in different influence on material band structure.

关 键 词：第一性原理 笼合物 掺杂 能带结构 热电性能 

分 类 号：O469[理学—凝聚态物理]