First-principle study of native defects in CuScO_2 and CuYO_2  

作　　者：方志杰 石丽洁 刘永辉 

机构地区：[1]School of Mechanics and Civil Engineering, China University of Mining and Technology [2]State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors,Chinese Academy of Sciences

出　　处：《Chinese Physics B》2008年第11期4279-4284,共6页中国物理B（英文版）

基　　金：Project supported by the National Natural Science Foundation of China (Grant Nos 60325416, 60521001, 90301007 and 60576036)

摘　　要：This paper studies the electronic structure and native defects in transparent conducting oxides CuScO2 and CuYO2 using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, CuMO2（M = Sc, Y） is impossible to show n-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO2 and CuYO2. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.This paper studies the electronic structure and native defects in transparent conducting oxides CuScO2 and CuYO2 using the first-principle calculations. Some typical native copper-related and oxygen-related defects, such as vacancy, interstitials, and antisites in their relevant charge state are considered. The results of calculation show that, CuMO2（M = Sc, Y） is impossible to show n-type conductivity ability. It finds that copper vacancy and oxygen interstitial have relatively low formation energy and they are the relevant defects in CuScO2 and CuYO2. Copper vacancy is the most efficient acceptor, and under O-rich condition oxygen antisite also becomes important acceptor and plays an important role in p-type conductivity.

关 键 词：CuMO2 native defects vienna ab-initio simulation package （VASP） 

分 类 号：O469[理学—凝聚态物理]