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First-Principles Studies on Electronic Structures of ZnO

Authors :
Xian Hui Zhong
Xing Xiang Ruan
Fu Chun Zhang
Wei Hu Zhang
Source :
Advanced Materials Research. :444-447
Publication Year :
2014
Publisher :
Trans Tech Publications, Ltd., 2014.

Abstract

Geometric structure and electronic structure of wurtzite ZnO have been calculated adopting first principle plane wave ultrosoft pseudo potential method based on density functional theory, and band structure, electronic state density, differential charge distribution of ZnO have been subjected to systematic analysis, the results of which show that ZnO is a type of wide gap and direct gap semiconductor, with conduction band bottom and valence band top at the point Γ of Brillouin zone and valence band top showing obvious triply degenerateΓ7、Γ9、Γ7,while conduction band bottom beingΓ7. electronic structure calculation shows that Zn 3d narrow orbit between-6 and-4 eV has been fully filled with electrons and that O 2p wide orbit between-4 and 0 eV has also been fully filled with electron. In addition, charge density calculation shows that ZnO is metal oxide semiconductor with hybrid bond characterized by high ionicity and low covalent bond, accordingly, the above mentioned findings are superior to value of calculation mentioned in some documents.

Details

ISSN :
16628985
Database :
OpenAIRE
Journal :
Advanced Materials Research
Accession number :
edsair.doi...........5077bc920c76e23c862f2873d01f4112