Electronic structures and thermoelectric properties of solid solutions CuGa1-xInxTe2：A first-principles study

doi:10.1088/1674-1056/23/3/037103

中国物理B ›› 2014, Vol. 23 ›› Issue (3): 37103-037103.doi: 10.1088/1674-1056/23/3/037103

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Electronic structures and thermoelectric properties of solid solutions CuGa_1-xIn_xTe₂：A first-principles study

薛丽^a, 徐斌^b, 易林^a

a Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China;
b Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011, China

收稿日期:2013-07-18 修回日期:2013-09-10 出版日期:2014-03-15 发布日期:2014-03-15
基金资助:
Project supported by the China Postdoctoral Science Foundation (Grant No. 2012M511603).

Electronic structures and thermoelectric properties of solid solutions CuGa_1-xIn_xTe₂：A first-principles study

Xue Li (薛丽)^a, Xu Bin (徐斌)^b, Yi Lin (易林)^a

a Department of Physics, Huazhong University of Science and Technology, Wuhan 430074, China;
b Department of Mathematics and Information Sciences, North China Institute of Water Conservancy and Hydroelectric Power, Zhengzhou 450011, China

Received:2013-07-18 Revised:2013-09-10 Online:2014-03-15 Published:2014-03-15
Contact: Yi Lin E-mail:d201177035@hust.edu.cn
Supported by:
Project supported by the China Postdoctoral Science Foundation (Grant No. 2012M511603).

摘要/Abstract

摘要： The electronic structures of solid solutions CuGa_1-xIn_xTe₂ are systematically investigated using the full-potential all-electron linearized augmented plane wave method. The calculated lattice parameters almost linearly increase with the increase of the In composition, which are in good agreement with the available experimental results. The calculated band structures with the modified Becke–Johnson potential show that all solid solutions are direct gap conductors. The band gap decreases linearly with In composition increasing. Based on the electronic structure calculated, we investigate the thermoelectric properties by the semi-classical Boltzmann transport theory. The results suggest that when Ga is replaced by In, the bipolar effect of Seebeck coefficient S becomes very obvious. The Seebeck coefficient even changes its sign from positive to negative for p-type doping at low carrier concentrations. The optimal p-type doping concentrations have been estimated based on the predicted maximum values of the power factor divided by the scattering time.

关键词: CuGa_1-xIn_xTe₂, electronic structures, thermoelectric properties, first-principles

Abstract: The electronic structures of solid solutions CuGa_1-xIn_xTe₂ are systematically investigated using the full-potential all-electron linearized augmented plane wave method. The calculated lattice parameters almost linearly increase with the increase of the In composition, which are in good agreement with the available experimental results. The calculated band structures with the modified Becke–Johnson potential show that all solid solutions are direct gap conductors. The band gap decreases linearly with In composition increasing. Based on the electronic structure calculated, we investigate the thermoelectric properties by the semi-classical Boltzmann transport theory. The results suggest that when Ga is replaced by In, the bipolar effect of Seebeck coefficient S becomes very obvious. The Seebeck coefficient even changes its sign from positive to negative for p-type doping at low carrier concentrations. The optimal p-type doping concentrations have been estimated based on the predicted maximum values of the power factor divided by the scattering time.

Key words: CuGa_1-xIn_xTe₂, electronic structures, thermoelectric properties, first-principles

中图分类号: (Density functional theory, local density approximation, gradient and other corrections)

71.15.Mb

71.15.Nc (Total energy and cohesive energy calculations) 72.20.Pa (Thermoelectric and thermomagnetic effects)

薛丽, 徐斌, 易林. Electronic structures and thermoelectric properties of solid solutions CuGa_1-xIn_xTe₂：A first-principles study[J]. 中国物理B, 2014, 23(3): 37103-037103.

Xue Li (薛丽), Xu Bin (徐斌), Yi Lin (易林). Electronic structures and thermoelectric properties of solid solutions CuGa_1-xIn_xTe₂：A first-principles study[J]. Chin. Phys. B, 2014, 23(3): 37103-037103.

参考文献 32

[1]	Snyder G J and Toberer E S 2008 Nat. Mater. 7 105
[2]	Hochbaum A I, Chen R, Delgado R D, Liang W, Garnett E C, Najarian M, Majumdar A and Yang P 2008 Nature 451 10
[3]	Plirdpring T, Kurosaki K, Kosuga A, Day T, Firdosy S, Ravi V, Snyder G J, Harnwunggmoung A, Sugahara T, O-hishi Y, Muta H and Yamanaka S 2012 Adv. Mater. 24 3622
[4]	Liu R H, Xi L L, Liu H L, Shi X, Zhang W Q and Chen L D 2012 Chem. Commun. 48 3818
[5]	Li Y P, Meng Q S, Deng Y, Zhou H, Gao Y L, Li Y Y, Yang J F and Cui J L 2012 Appl. Phys. Lett. 100 231903
[6]	Liu Y, Li H J, Zhang Q, Li Y and Liu H T 2013 Chin. Phys. B 22 057201
[7]	Yang M J, Shen Q and Zhang L M 2011 Chin. Phys. B 20 106202
[8]	Cui J, Li Y, Du Z, Meng Q and Zhou H 2013 J. Mater. Chem. A 1 677
[9]	Zhang H, Luo J, Zhu H T, Liu Q L, Liang J K, Li J B and Liu G Y 2012 Chin. Phys. B 21 106101
[10]	Parker D and Singh D 2012 Phys. Rev. B 85 125209
[11]	Wu W, Wu K, Ma Z and Sa R 2012 Chem. Phys. Lett. 537 62
[12]	Zou D F, Xie S H, Liu Y Y, Lin J G and Li J Y 2013 J. Alloys Comp. 570 150
[13]	Kuhn B, Kaefer W, Fess K, Friemelt K, Turner Ch, Wendl M and Bucher E 1997 phys. Stat. Sol. (a) 162 661
[14]	Blaha P, Schwarz K, Madsen G, Kvasnicka D and Luitz J 2001WIEN2K, An Augmented Plane Wave+Local Orbitals Pro-gram for Calculating Crystal Properties (K Schwarz, Tech. Univ. Wien, Austria)
[15]	Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[16]	Madsen G K H and Singh D J 2006 Comput. Phys. Commun. 175 67
[17]	Becke A D and Johnson E R 2006 J. Chem. Phys. 124 221101
[18]	Pan Z J, Zhang L T and Wu J S 2005 Acta Phys. Sin. 54 5308 (in Chinese)
[19]	Feng J, Xiao B and Chen J C 2007 Acta Phys. Sin. 56 5990 (in Chinese)
[20]	Peng H, Wang C L, Li J C, Zhang R Z, Wang H C and Sun Y 2011 Chin. Phys. B 20 046103
[21]	León M, Merino J M and Martin De Vidales J L 1992 J. Mater. Sci. 27 4495
[22]	Bodnar I V and Orlova N S 1986 Cryst. Res. Technol. 21 1091
[23]	Abrahams S C and Bernstein J L 1973 J. Chem. Phys. 59 5415
[24]	Grzeta-Plenkovic B and Santic J 1983 J. Appl. Cryst. 16 576
[25]	León M, Merino J M and MartiN De Vidales J L 1993 J. Vac. Technol. A 11 2430
[26]	Avon J E, Yoodee K and Woolley J C 1984 J. Appl. Phys. 55 524
[27]	Knight K S 1992 Mater. Res. Bull. 27 161
[28]	Gaburici D, Lazarescu M F, Manea A and Sandu V 2000 Cryst. Res. Technol. 35 265
[29]	Jaffe J E and Zunger A 1984 Phys. Rev. B 29 1882
[30]	Rashkeev S N and Lambrecht W R L 2001 Phys. Rev. B 63 16521
[31]	Zhang X Z, Shen K S, Jiao Z Y and Huang X F 2013 Comput. Theor. Chem. 1010 67
[32]	Hossain M Z and Johnson H T 2012 Appl. Phys. Lett. 100 253901

Electronic structures and thermoelectric properties of solid solutions CuGa_1-xIn_xTe₂：A first-principles study

Electronic structures and thermoelectric properties of solid solutions CuGa_1-xIn_xTe₂：A first-principles study

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