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热电材料是一类能够实现热与电相互转换的功能材料，在制冷和发电领域极具应用潜力. 本文采用金属Sb元素非等电子替换Cu3Ga5Te9化学式中的Cu和Te，观察到材料Seebeck系数和电导率提升的现象. 这些电学性能的改善与载流子浓度和有效质量的增大及迁移率基本维持不变有关. 载流子浓度的提高是由于Sb原子占位在Te晶格位置后费米能级进入到价带所产生的空穴掺杂效应所致，同时也与Cu含量减少后铜空位（V-1Cu）浓度增大相关联. 另外，非等电子替换后，阴离子（Te2-）移位导致了晶格结构缺陷参数u和η的改变，其改变量Δu和Δη与材料晶格热导率（κL）的变化密切相关. 在766 K时，适量的Sb替换量使材料的最大热电优值（ZT）达到0.6，比Cu3Ga5Te9提高了近25%. 因此，通过选择替换元素、被替换元素及替换量有效地调控了材料的电学及热学性能，在黄铜矿结构半导体中实现了非等电子元素替换改善热电性能的思想.
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[14] Plirdpring T, Kurosaki K, Kosuga A, Ishimaru M, Harnwunggmoung A, Sugahara T, Ohishi Y, MuTa H, Yamanaka S 2011 Appl. Phys. Lett. 98 172104
[15] Snyder G J, Toberer E S 2008 Nat. Mater. 7 105
[16] Xiao X X, Xie W J, Tang X F, Zhang Q J 2011 Chin. Phys. B 20 087201
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[18] Yao J L, Brunetta C D, Aitken J A 2012 J. Phys.: Condens. Matter 24 086006
[19] Zhang Y P, LI Y, LI C Z, WANG W W, Zhang J Y, Wang R M 2012 Rare Metals 31 168
[20] Wu W, Li Y P, Meng Q S, Sun Z, Ren W, Yang J F, Cui J L 2013 Appl. Phys. Lett. 103 011905
[21] Jaffe J E, Zunger A 1984 Phys. Rev. B 29 1882
[22] Berman R 1976 Thermal Conduction in Solids (Clarendon Press, Oxford University)
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[1] Pei Y, Shi X Y, LaLonde A, Wang H, Chen L, Snyder G J 2011 Nature 66 473
[2] Vineis C J, Shakouri A, Majumdar A, Kanatzidis M G 2010 Adv. Mater. 22 3970
[3] Rhyee J, Lee K H, Lee S M, Cho E, Kim S II, Lee E, Kwon Y S, Shim J H, Kotliar G 2009 Nature 459 965
[4] Liu H L, Shi X, Xu F, Zhang L, Zhang W, Chen L, Li Q, Uher C, Day T, Snyder G J 2012 Nature Mater. 11 422
[5] Zhang S B, Wei S H, Zunger A 1997 Phys. Rev. Lett. 78 4059
[6] Wasim S M, Rincó n C, Marí n G, Delgado J M 2000 Appl. Phys. Lett. 77 94
[7] Wei S H, Zhang S B, Zunger A 1998 Appl. Phys. Lett. 72 3199
[8] Ye Z, Cho J Y, Tessema M M, Salvador J R, Waldo R A, Wang H, Cai W 2013 J. Solid State Chem . 201 262
[9] Cui J L, Li Y P, Du Z L, Meng Q S, Zhou H 2013 J. Mater. Chem. A 1 677
[10] Cui J L, Liu X L, Zhang X J, Li Y Y, Deng Y 2011 J. Appl. Phys. 110 023708
[11] Poudel B, Hao Q, Ma Y, Lan Y C, Minnich A, Yu B, Yan X, Wang D Z, Muto A, Vashaee D, Chen X Y, Liu J M, Dresselhaus M S, Chen G, Ren Z F 2008 Science 320 634
[12] Hsu K F, Loo S, Guo F, Chen W, Dyck J S, Uher C, Hogan T, Polychroniadis E K, Kanatzidis M G 2004 Science 303 818
[13] Plirdpring T, Kurosaki K, Kosuga A, Day T, Firdosy S, Ravi V, Snyder G J, Harnwunggmoung A, Sugahara T, Ohishi Y, MuTa H, Yamanaka S 2012 Adv. Mater. 24 3622
[14] Plirdpring T, Kurosaki K, Kosuga A, Ishimaru M, Harnwunggmoung A, Sugahara T, Ohishi Y, MuTa H, Yamanaka S 2011 Appl. Phys. Lett. 98 172104
[15] Snyder G J, Toberer E S 2008 Nat. Mater. 7 105
[16] Xiao X X, Xie W J, Tang X F, Zhang Q J 2011 Chin. Phys. B 20 087201
[17] Ohtani T, Tachibana Y, Ogura J, Miyake T, Okada Y, Yokota Y 1998 J. Alloys Compd. 279 136
[18] Yao J L, Brunetta C D, Aitken J A 2012 J. Phys.: Condens. Matter 24 086006
[19] Zhang Y P, LI Y, LI C Z, WANG W W, Zhang J Y, Wang R M 2012 Rare Metals 31 168
[20] Wu W, Li Y P, Meng Q S, Sun Z, Ren W, Yang J F, Cui J L 2013 Appl. Phys. Lett. 103 011905
[21] Jaffe J E, Zunger A 1984 Phys. Rev. B 29 1882
[22] Berman R 1976 Thermal Conduction in Solids (Clarendon Press, Oxford University)
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