The relationship between the electronic structure and thermoelectric properties of Zintl compounds M2Zn5As4(M=K, Rb)
The electronic structure and the thermoelectric properties of M2Zn5As4 (M=K,Rb) are studied by the first principles and the semiclassical BoltzTraP theory.It is determined that they are semiconductors with an indirect band gap about 1 eV, which is much larger than that of Ca5Al2Sb6 (0.50 eV).The calculated electronic localization function indicates that they are typical Zintl bonding compounds.The combination of heavy and light bands near the valence band maximum may improve their thermoelectric performance.Rb2Zn5As4 exhibits relatively large Seebeck coefficients,high electrical conductivities, and the large ”maximum” thermoelectric figures of merit(ZeT).Compared with Ca5Al2Sb6, the highest ZeT of Rb2Zn5As4 appears at relative low carrier concentration.For Rb2Zn4As5, the p-type doping may achieve a higher thermoelectric performance than n-type doping.The thermoelectric properties of Rb2Zn5As4 are possibly superior to those of Ca5Al2Sb6.
Zintl-phase compounds thermoelectric properties
Kui Yang Jueming Yang Yuli Yan Yuanxu Wang
College of Physics and Electrical Engineering, Anyang Normal University, Anyang Henan,455000China Institute for Computational Materials Science, School of Physics and Electronics, Henan University,K
国内会议
宁波
英文
584-598
2014-11-11（万方平台首次上网日期，不代表论文的发表时间）