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Layered LaCuOSe: A promising anisotropic thermoelectric material
Physical Review Applied ( IF 4.532 ) Pub Date : 
Ning Wang, Menglu Li, Haiyan Xiao, Xiaotao Zu, and Liang Qiao

Thermoelectric (TE) materials can convert temperature differences into electricity directly and reversibly without air pollution, which provides a viable route for alleviating global warming and energy crisis. Here we use first-principles calculations combined with semi-classical Boltzmann transport theory to assess the potential of layered LaCuOSe for TE applications. Originating from the layered crystal structure, the electronic and thermal transport properties (i.e. Seebeck coefficient, electrical conductivity and thermal conductivity) are highly anisotropic between the in-plane and out-of-plane directions. The optimal figure of merit of 2.71 is achieved along the out-of-plane direction for electron doping at 900 K. Such excellent TE properties can be attributed to desired La-Se interlayer interaction between adjacent layers and relatively strong coupling between acoustic phonons and optical phonons, resulting in simultaneous enhancement of the electrical conductivity and suppression of the lattice thermal conductivity. This study provides a new route to improve the TE performance of layered LaCuOSe by utilizing anisotropic character of transport propereties and offers implications in promoting related experimental investigations. .
更新日期:2020-01-09

 

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