標題: Calculations of electronic structure and density of states in the wurtzite structure of Zn(1) (-) (x)Mg(x)O alloys using sp(3) semi-empirical tight-binding model
作者: Lin, Kuo-Feng
Pan, Ching-Ju
Hsieh, Wen-Feng
光電工程學系
Department of Photonics
公開日期: 1-Jan-2009
摘要: Calculating the electronic structure and the density of states in the wurtzite structure of Zn(1) (-) (x)Mg(x)O(ZMO) alloys using sp(3) semi-empirical tight-binding model, we observed increases of both band gap and electron effective mass that agree with the experimental results as increasing Mg composition up to x = 0.3. From the calculated total density of states, the increasing electron effective mass is a result of less orbital overlap of cation sites due to extra density of modes coming from Mg3s and Mg3p orbitals as introducing more Mg composition. Additionally, reducing electronegative characteristic of oxygen was caused by that the O2p was less localized around the oxygen atom.
URI: http://dx.doi.org/10.1007/s00339-008-4721-x
http://hdl.handle.net/11536/7759
ISSN: 0947-8396
DOI: 10.1007/s00339-008-4721-x
期刊: APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
Volume: 94
Issue: 1
起始頁: 167
結束頁: 171
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