The First Principle Study of <i>β</i>-CuAgSe Subcells

作     者：Xiaoling Zhu Chenglong Shi Zhipeng Shao Xiaoling Zhu;Chenglong Shi;Zhipeng Shao

作者机构：College of Science University of Shanghai for Science and Technology Shanghai China 

出 版 物：《Journal of Applied Mathematics and Physics》 (应用数学与应用物理（英文）)

年 卷 期：2021年第9卷第7期

页      面：1549-1559页

学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 

主　　题：CuAgSe Subcells Stability Electronic Property 

摘      要：CuAgSe has been considered as a promising thermoelectric material because of its high mobility and low thermal conductivity. The superior performance of CuAgSe is closely related to its crystal structure and electric properties. In this work, the stabilities and electronic structures of different three CuAgSe subcells have been theoretically investigated using Vienna Ab initio Simulation Package (VASP) with DFT calculations. We found that the different occupations of copper atoms would affect the stability and electronic structures of CuAgSe subcells. The various directions of Cu-Se chain in neighbor layers will result in different stabilities and electronic properties.