First-principle study of extrinsic defects in CuScO2 and CuYO2

Zhi Jie Fang*, Li Jie Shi

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Citations (Scopus)

Abstract

Using first-principles methods, we studied the extrinsic defects doping in transparent conducting oxides CuMO2 (M{double bond, long}Sc, Y). We chose Be, Mg, Ca, Si, Ge, Sn as extrinsic defects to substitute for M and Cu atoms. By systematically calculating the impurity formation energy and transition energy level, we find that BeCu is the most prominent extrinsic donor and CaM is the prominent extrinsic acceptor. In addition, we find that Mg atom substituting for Sc is the most prominent extrinsic acceptor in CuScO2. Our calculation results are expected to be a guide for preparing n-type and p-type materials through extrinsic doping in CuMO2 (M{double bond, long}Sc,Y).

Original languageEnglish
Pages (from-to)3759-3762
Number of pages4
JournalPhysics Letters, Section A: General, Atomic and Solid State Physics
Volume372
Issue number21
DOIs
Publication statusPublished - 19 May 2008
Externally publishedYes

Keywords

  • CuMO
  • Doping
  • VASP

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