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%,...
Main Authors: | , , |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2012-10-01
|
Series: | Materials |
Subjects: | |
Online Access: | http://www.mdpi.com/1996-1944/5/11/2088 |