Unequal bonding in Ag-CuIn(3)Se(5)-based solid solutions responsible for reduction in lattice thermal conductivity and improvement in thermoelectric performance.
Unequal bonding in Ag-CuIn(3)Se(5)-based solid solutions responsible for reduction in lattice thermal conductivity and improvement in thermoelectric performance.
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Ag-CuIn3Se5 基固溶体中的不均匀键合导致晶格导热系数降低和热电性能提高
DOI：
10.1039/c8ra00316e
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发表时间：
2018-02-28
期刊：
影响因子：
3.9
通讯作者：
Du, Zhengliang
中科院分区：
文献类型：
--
作者：
Cui, Jiaolin;Lu, Yufu;Chen, Shaoping;Liu, Xianglian;Du, Zhengliang
由于其独特的晶体和能带结构，在热电学中，I-III-VI三元黄铜矿家族的化合物近年来越来越受到关注。本文提出了Cu1-−-yAgyIn3Se4.9Te0.1固溶体中正、阴离子对之间的不等价键，可以有效地用来干扰声子输运。用键长Δd，Δd=d(Cu-Se)−d(In-Se)和阴离子位置偏离其平衡位置Δu=u−0.2 5的差值表示的不等价键是通过等电子取代铜而形成的.在y=0.2时，Δd和Δu都达到极大值，导致晶格热导率显著降低(κL)，TE性能得到改善。然而，当y值增加到0.3时，Δd和Δu值都减小，导致κL值增大，ZT值从0.5降到0.2 4，因此，不等键结合可能是提高三元黄铜矿TE性能的一种替代方法。CuIn3Se5三元黄铜矿中的不等价键是导致晶格热导率降低和热电性能提高的主要原因。
Owing to their unique crystal and band structures, in thermoelectrics increasing attention has recently been paid to compounds of the ternary I–III–VI chalcopyrite family. In this work, unequal bonding between cation and anion pairs in Cu1−yAgyIn3Se4.9Te0.1 solid solutions, which can be effectively used to disturb phonon transport, has been proposed. The unequal bonding, which is represented by the difference of bond lengths Δd, Δd = d(Cu–Se) − d(In–Se) and anion position displacement from its equilibrium position Δu = u − 0.25, is created by the isoelectronic substitution of Ag for Cu. At y = 0.2 both the Δd and Δu values reach their maxima, resulting in a remarkable reduction in lattice thermal conductivity (κL) and an improvement in TE performance. However, as the y value increase to 0.3 both Δd and Δu values decrease, causing the κL value to increase and the ZT value to decrease from 0.5 to 0.24 at 930 K. Accordingly, unequal bonding might be an alternative way to improve the TE performance of ternary chalcopyrites. An unequal bonding in the CuIn3Se5 ternary chalcopyrite is responsible for the reduction in lattice thermal conductivity and improvement in thermoelectric performance.
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影响因子：
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作者：
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通讯作者：
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DOI：
10.1002/pssa.201228193
发表时间：
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影响因子：
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影响因子：
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作者：
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