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Study of lattice vibration and thermal conductivity of BiCuSeO from first-principles calculations

Published online by Cambridge University Press:  17 March 2015

Jingxuan Ding ,
Ben Xu  and
Yuanhua Lin
Jingxuan Ding
Affiliation:
School of materials science and engineering, Tsinghua University, Beijing 100084, P.R. China.
Ben Xu
Affiliation:
School of materials science and engineering, Tsinghua University, Beijing 100084, P.R. China. Key laboratory of Advanced Materials of Ministry of Education of China, Tsinghua University, Beijing 100084, P.R. China.
Yuanhua Lin
Affiliation:
School of materials science and engineering, Tsinghua University, Beijing 100084, P.R. China.
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Abstract

The BiCuSeO has been proved to be one of the best oxide-based thermoelectric materials in recent years. Its electric properties have been widely studied, yet the lattice thermal conductivity was only discussed roughly. Our investigation suggests that the anharmonic vibration and the interlayer-interaction plays the crucial role in reducing the intrinsic lattice thermal conductivity. The thermal conductivity has been calculated based on quasi-harmonic approximation and detailed contribution have been discussed. The calculated data have good agreement with the experimental data.

Keywords

thermoelectricoxidesimulation
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1735: Symposium CC – Advanced Materials for Photovoltaic, Fuel Cell and Electrolyzer, and Thermoelectric Energy Conversion , 2015 , mrsf14-1735-cc15-01
Copyright
Copyright © Materials Research Society 2015 

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