Ab initio study on the stability of N-doped ZnO under high pressure. Issue 22 (9th February 2015)

• Record Type: Journal Article
• Authors: Sha, Xiaojing; Tian, Fubo; Li, Da; Duan, Defang; Chu, Binhua; Liu, Yunxian; Liu, Bingbing; Cui, Tian
• Is Part Of: RSC advances. Volume 5:Issue 22(2015)
• Page Start: 16774
• Page End: 16779
• Publication Date: 2015-02-09
• Subjects: Chemistry -- Periodicals; 540.5
• DOI: 10.1039/c4ra15769a
• Languages: English
• ISSNs: 2046-2069

Abstract

Abstract : We perform first-principles density functional theory calculations to examine the stability of nitrogen-doped wurtzite ZnO under pressure. Abstract : We perform first-principles density functional theory calculations to examine the stability of nitrogen-doped wurtzite ZnO under pressure. Our calculations indicate that both the stability of the nitrogen-doped ZnO and the defect concentration increase with pressure. As the pressure increases from 0 to 9 GPa, the density of states at the Fermi level decreases, and the states have a tendency to move to lower energy levels. Electron-localization function and Bader charge analysis have been used to understand the pressure effect on the defect. Under the basic growth conditions (using ε-N2 for nitrogen atoms), the calculated formation enthalpies decrease with pressure, which suggests a rise in the defect concentration. Applying pressure has great impact on the nitrogen-doped defects, and can be used as an efficient approach to form p-type ZnO.