Ultralow thermal conductivity in diamondoid lattices: high thermoelectric performance in chalcopyrite Cu0.8+yAg0.2In1−yTe2,Energy & Environmental Science

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Ultralow thermal conductivity in diamondoid lattices: high thermoelectric performance in chalcopyrite Cu0.8+yAg0.2In1−yTe2
Energy & Environmental Science ( IF 32.4 ) Pub Date : 2020-09-09 , DOI: 10.1039/d0ee02323j
Hongyao Xie _{1,

2,

3,

4} , Shiqiang Hao _{2,

3,

4,

5} , Songting Cai _{2,

3,

4,

5} , Trevor P. Bailey _{4,

6,

7,

8} , Ctirad Uher _{4,

6,

7,

8} , Christopher Wolverton _{2,

3,

4,

5} , Vinayak P. Dravid _{2,

3,

4,

5} , Mercouri G. Kanatzidis _{1,

2,

3,

4}

Affiliation

Because of its unique transport properties, CuInTe₂ has been considered as a promising p-type material for thermoelectric applications. However, its diamondoid structure gives it a high intrinsic lattice thermal conductivity that greatly limits its thermoelectric performance. In this study, we demonstrate that Ag alloying gives rise to an extremely low lattice thermal conductivity of 0.47 W m⁻¹ K⁻¹ for Cu_0.8Ag_0.2InTe₂ at 850 K. Moreover, we found Cu doping significantly improves the carrier mobility while simultaneously increasing the carrier concentration. As a result, the power factor of Cu_0.8Ag_0.2InTe₂ increases and a maximum ZT of ∼1.6 is achieved at 850 K. Both DFT calculations and low temperature heat capacity measurements suggest a strong interaction between low frequency optical phonons and heat carrying acoustic phonons, which is derived from the weak Ag–Te bonding. This strong phonon coupling decreases the Debye temperature and induces a low sound velocity.

中文翻译：

菱形晶格中的超低导热系数：黄铜矿Cu0.8 + yAg0.2In1-yTe2中的高热电性能

由于其独特的传输性能，CuInTe ₂被认为是用于热电应用的有前途的p型材料。但是，其类金刚石结构使其具有很高的固有晶格热导率，从而极大地限制了其热电性能。在这项研究中，我们证明了Ag合金化对于850 K时的Cu _0.8 Ag _0.2 InTe ₂产生的晶格热导率极低，为0.47 W m ^-1 K ^-1。此外，我们发现Cu掺杂显着改善了载流子迁移率同时增加载流子浓度。结果，Cu _0.8 Ag _0.2 InTe ₂的功率因数DFT计算和低温热容测量均表明，低频光学声子与载热声子之间有很强的相互作用，这是由弱的Ag-Te键合引起的，并且在850 K时最大ZT约为1.6。这种强声子耦合会降低德拜温度，并导致较低的声速。

更新日期：2020-10-14

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