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Thermoelectric optimization of AgBiSe_2 by defect engineering for room-temperature applications

机译：通过缺陷工程对室温应用中的AgBiSe_2进行热电优化

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摘要

The hexagonal phase of AgBiSe2 has been discovered as a promising thermoelectric material for room-temperature applications. However, its basic conduction type is still ambiguous, and its current ZT value is pretty low. To improve the thermoelectric performance of AgBiSe2, we apply band engineering to modify its band structure by introducing defects to increase the band degeneracy. From the calculated intrinsic point defect formation energies of AgBiSe2 at different growth conditions, we clarify that the conducting behavior of AgBiSe2 is a p-type semiconductor, and the Ag vacancy is the dominated acceptor. Based on scrutinizing the band structure of AgBiSe2, two kinds of methodologies can be used to modify its band structure to achieve high band degeneracy: (i) shifting the Fermi level into the valence band using intrinsic defects, and (ii) converging several valence-band maxima by introducing extrinsic defects. We find that the intrinsic Ag vacancy is helpful to significantly increase the power factor, leading to a large ZT for Ag vacancy-doped AgBiSe2: the maximum ZT value is increased to 0.3-0.5 at near room temperature. Based on analyzing the bonding characters and atomic energy levels in the compound, we predict several extrinsic dopants (Cu, Rh, and Pd) that can be used to converge three valence-band maxima. Our work provides methodologies to improve the room-temperature thermoelectric applications of AgBiSe2 by tuning its band structures using intrinsic or extrinsic defects.
机译：已发现AgBiSe2的六方相是用于室温应用的有前途的热电材料。但是，它的基本导电类型仍然是模棱两可的，并且其当前的ZT值非常低。为了提高AgBiSe2的热电性能，我们应用能带工程通过引入缺陷来增加能带简并性来修改其能带结构。从计算得出的不同生长条件下AgBiSe2的本征点缺陷形成能，我们可以看出AgBiSe2的导电行为是p型半导体，而Ag空位是主要的受体。在仔细研究AgBiSe2的能带结构的基础上，可以使用两种方法来修改其能带结构，以实现高能带简并性：（i）使用固有缺陷将费米能级转变为价带，以及（ii）聚合多个价-通过引入外在缺陷使带最大。我们发现，固有的Ag空位有助于显着增加功率因数，从而导致掺Ag空位的AgBiSe2的ZT较大：在接近室温时，最大ZT值增加到0.3-0.5。在分析化合物的键合特性和原子能级的基础上，我们预测了几种非本征掺杂剂（Cu，Rh和Pd）可用于收敛三个价带最大值。我们的工作提供了通过使用内在或外在缺陷来调整AgBiSe2的能带结构来改善AgBiSe2室温热电应用的方法。

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  • 来源
    《Physical review》 |2019年第15期|155203.1-155203.11|共11页
  • 作者

    Feng Zhenzhen; Zhang Xiaoli; Wang Yuanxu; Zhang Jihua; Jia Tiantian; Cao Bingqiang; Zhang Yongsheng;

  • 作者单位

    Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China|Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Anhui, Peoples R China;

    Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China|Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Anhui, Peoples R China;

    Henan Univ, Sch Phys & Elect, Inst Computat Mat Sci, Kaifeng 475004, Peoples R China;

    Guizhou Educ Univ, Guizhou Prov Key Lab Computat Nanomat Sci, Guiyang 550018, Guizhou, Peoples R China;

    Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China|Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Anhui, Peoples R China;

    Qufu Normal Univ, Sch Phys & Phys Engn, Shandong Prov Key Lab Laser Polarizat & Informat, Qufu 273165, Peoples R China;

    Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Anhui, Peoples R China|Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Anhui, Peoples R China;

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