Electronic structure and optical transition in heavy metal doped ZnO by first-principle calculations

Article ID	Journal	Published Year	Pages	File Type
1561965	Computational Materials Science	2012	6 Pages	PDF

Abstract

âº The Ag- and Au-doped ZnO show small lattice distortion and lower acceptor energy levels. âº Ag 4d and Au 5d states are located in the top of valance band and can enhance the electronic states of valence band. âº Ag and Au doping can enhance the band-edge optical transition of ZnO.

Keywords

Optical transition ZnO electronic structure Density functional theory

Related Topics

Physical Sciences and Engineering Engineering Computational Mechanics

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Electronic structure and optical transition in heavy metal doped ZnO by first-principle calculations

Authors

X.D. Zhang, M.L. Guo, Y.Y. Shen, C.L. Liu, Y.H. Xue, F. Zhu, L.H. Zhang,