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首页> 外文期刊>RSC Advances >Unequal bonding in Ag–CuIn3Se5-based solid solutions responsible for reduction in lattice thermal conductivity and improvement in thermoelectric performance
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Unequal bonding in Ag–CuIn3Se5-based solid solutions responsible for reduction in lattice thermal conductivity and improvement in thermoelectric performance

机译：Ag-CuIn3Se5基固溶体中的不均匀键合导致晶格热导率降低和热电性能提高

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摘要

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 Cu _(1? y ) Ag _( y ) In _(3) Se _(4.9) Te _(0.1) 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 Δ d , Δ d = d _((Cu–Se)) ? d _((In–Se)) and anion position displacement from its equilibrium position Δ u = u ? 0.25, is created by the isoelectronic substitution of Ag for Cu. At y = 0.2 both the Δ d and Δ u values reach their maxima, resulting in a remarkable reduction in lattice thermal conductivity ( κ _(L) ) and an improvement in TE performance. However, as the y value increase to 0.3 both Δ d and Δ u values decrease, causing the κ _(L) 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.
机译：由于其独特的晶体和能带结构，近来在热电学中，人们越来越多地关注I–III–VI三元黄铜矿家族的化合物。在这项工作中，Cu _（1？y）Ag _（y）In _（3）Se _（4.9）Te _（0.1）固溶体中阳离子对和阴离子对之间的键合不相等，可以有效地干扰声子运输，已经提出。不等键，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？ 0.25是由Ag的等价电子取代Cu产生的。在y = 0.2时Δd和Δu值均达到最大值，从而导致晶格热导率（κ_（L））显着降低，并提高了TE性能。但是，随着y值增加到0.3，Δd和Δu值都会减小，从而导致κ_（L）值增加，而ZT值在930 K时从0.5降低到0.24。改善三元黄铜矿的TE性能的方法。

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