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《Journal of Functional Materials and Devices》 2013-02
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Electronic structures and thermal properties of ZnO oxide

ZHANG Fei-peng1,3,Zeng Hong2,Lu Qing-mei3,Zhang Xin3,Zhang Jiu-xing3(1.Institute of Physics,Henan University of Urban Construction,Pingdingshan 467036,P.R.China;2.Beijing Key Laboratory of Energy Nanomaterials,Advance Technology & Materials Co.,Ltd,China Iron & steel Research Institute Group,Beijing 100081,P.R.China 3.College of Materials Science and Engineering,Beijing University of Technology,Beijing 100124,P.R.China)  
The electronic state and thermal properties of the wurrite ZnO have been investigated by the plane wave ultro-soft seudo-potentials based on the density functional theory first priciple calculations.The electronic structure results show that the ZnO has approximately 1.0 eV direct band gap,the carriers within the valence bands have heavy effective mass and the carriers within the conduction band have light effective mass.The electrons within the valence bands are mainly p electrons,the electrons within the conduction bands are mainly p and d electons.The partial density of state results show that the bands near Fermi level are fromed from Znp,Znd and Op electrons,there are strong interaction between Znp and Op electrons.The phonon density of state and the dispersions results show that the mainly vibration frequencies are mainly frequencies ranged from 3 to 10THz and frequencies ranged from 10 to 12THz.There are more 11THz vibrational modes within the system and the modes are mainly optical waveguides.The thermoelectric properties analyses results indicate that the ZnO oxide should theoretically have high Seebeck coefficient and thermoelectric properties.
【Fund】: 国家自然科学基金(51201037);; 北京市自然科学基金(2122020);; 河南城建学院科学基金(2013JBS004);; 中国钢研科技集团有限公司基金(事11AT0540A);; 安泰科技股份有限公司技创基金(2011JA01GYF)资助项目
【CateGory Index】: TN304
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