Valence Bands Convergence in p-Type CoSb_(3) through Electronegative Fluorine Filling  

作　　者：黄写格 李家良 马浩钦 李昌隆 刘天乐 段波 翟鹏程 李国栋 Xiege Huang;Jialiang Li;Haoqin Ma;Changlong Li;Tianle Liu;Bo Duan;Pengcheng Zhai;Guodong Li(Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics,Wuhan University of Technology,Wuhan 430070,China;School of Civil Engineering&Architecture,Wuhan Polytechnic University,Wuhan 430023,China;State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Wuhan University of Technology,Wuhan 430070,China)

机构地区：[1]Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics,Wuhan University of Technology,Wuhan 430070,China [2]School of Civil Engineering&Architecture,Wuhan Polytechnic University,Wuhan 430023,China [3]State Key Laboratory of Advanced Technology for Materials Synthesis and Processing,Wuhan University of Technology,Wuhan 430070,China

出　　处：《Chinese Physics Letters》2024年第7期87-94,共8页中国物理快报（英文版）

基　　金：supported by the National Natural Science Foundation of China (Grant Nos.52171220,92163212,and 92163119);the Research Funding of Wuhan Polytechnic University (Grant No.2022RZ059);the National Innovation and Entrepreneurship Training Program for College Students (Grant No.S202310497202)。

摘　　要：Band convergence is considered to be a strategy with clear benefits for thermoelectric performance,generally favoring the co-optimization of conductivity and Seebeck coefficients,and the conventional means include elemental filling to regulate the band.However,the influence of the most electronegative fluorine on the CoSb_(3) band remains unclear.We carry out density-functional-theory calculations and show that the valence band maximum gradually shifts downward with the increase of fluorine filling,lastly the valence band maximum converges to the highly degenerated secondary valence bands in fluorine-filled skutterudites.

关 键 词：VALENCE CONVERGENCE BANDS 

分 类 号：O469[理学—凝聚态物理]