Comparative studies of the electronic structure and thermoelectric properties in orthorhombic and tetragonal BaCu2Se2 by first-principles calculations

	Comparative studies of the electronic structure and thermoelectric properties in orthorhombic and tetragonal BaCu2Se2 by first-principles calculations
	D. F. Zou; H. R. Zheng; J. Y. Li
刊名	RSC Advances
	2016
英文摘要	The electronic structures of BaCu2Se2 in two phases, orthorhombic alpha-BaCu2Se2 and tetragonal beta-BaCu2Se2, are investigated by using first-principlescalculations. For the two phases, it is found that the bottom of the conduction band primarily comes from Ba 5d orbitals while the upper valence band consistsof Cu 3d and Se 4p orbitals, and both of them exhibit direct band gaps. The calculated electronic structures reveal that alpha-BaCu2Se2 has a higher Seebeck coefficient while beta-BaCu2Se2 possesses a larger electrical conductivity. The thermoelectric properties of p-type alpha- and beta-BaCu2Se2 are calculated on the base of the semi-classical Boltzmann transport theory. It is observed that the thermoelectric performance of tetragonal beta-BaCu2Se2 is superior to orthorhombic alpha-BaCu2Se2. The optimal doping concentrations have been estimated based on the predicted maximum power factors, and thetemperature dependence of Seebeck coefficient of beta-BaCu2Se2 is also estimated and compared with experimental data, with good agreements observed.
收录类别	SCI
原文出处	http://pubs.rsc.org/en/content/articlehtml/2016/ra/c6ra10266b
语种	英语
内容类型	期刊论文
源URL	[http://ir.siat.ac.cn:8080/handle/172644/10508]
专题	深圳先进技术研究院_医工所
作者单位	RSC Advances
推荐引用方式 GB/T 7714	D. F. Zou,H. R. Zheng,J. Y. Li. Comparative studies of the electronic structure and thermoelectric properties in orthorhombic and tetragonal BaCu2Se2 by first-principles calculations[J]. RSC Advances,2016.
APA	D. F. Zou,H. R. Zheng,&J. Y. Li.(2016).Comparative studies of the electronic structure and thermoelectric properties in orthorhombic and tetragonal BaCu2Se2 by first-principles calculations.RSC Advances.
MLA	D. F. Zou,et al."Comparative studies of the electronic structure and thermoelectric properties in orthorhombic and tetragonal BaCu2Se2 by first-principles calculations".RSC Advances (2016).