First-principle study of native defects in CuScO2 and CuYO 2

Zhi Jie Fang*, Li Jie Shi, Yong Hui Liu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

14 Citations (Scopus)

Abstract

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 CuYO 2. 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.

Original languageEnglish
Pages (from-to)4279-4284
Number of pages6
JournalChinese Physics B
Volume17
Issue number11
DOIs
Publication statusPublished - 2008
Externally publishedYes

Keywords

  • CuMO
  • Native defects
  • Vienna ab-initio simulation package (VASP)

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