Electronic and Optical Properties of Substitutional and Interstitial Si-Doped ZnO

Electronic and Optical Properties of Substitutional and Interstitial Si-Doped ZnO

This study investigates the formation energies, electronic structures, and optical properties of pure and Si-doped ZnO using density functional theory and the Hubbard U (DFT + Ud + Up) method. The difference in lattice constants between calculated results and experimental measurements is within 1%,...

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Bibliographic Details
Main Authors: Tsu-Ping Shen, Hsuan-Chung Wu, Yen-Chun Peng
Format: Article
Language:English
Published: MDPI AG 2012-10-01
Series:Materials
Subjects:
First-principles
DFT + U
Si-doped ZnO
electronic structure
optical property
Online Access:http://www.mdpi.com/1996-1944/5/11/2088

Internet

http://www.mdpi.com/1996-1944/5/11/2088

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