摘要By employing the first-principles pseudopotential plane-wave method, the physical properties of zincblende ZnO are investigated in comparison with those of the common wurtzite structure. Zincblende ZnO is predicted to be a direct gap semiconductor. Compared to the wurtzite structure, the zincblende ZnO is characterized by smaller bandgap and pressure coefficient, larger electron effective mass, increasing static dielectric constants and more covalent bonding. Furthermore, the optical properties including dielectric function and energy loss function of zincblende ZnO were obtained and analysed with some features. These aspects reveal promising applications of zincblende ZnO in optoelectronic devices.
Abstract：By employing the first-principles pseudopotential plane-wave method, the physical properties of zincblende ZnO are investigated in comparison with those of the common wurtzite structure. Zincblende ZnO is predicted to be a direct gap semiconductor. Compared to the wurtzite structure, the zincblende ZnO is characterized by smaller bandgap and pressure coefficient, larger electron effective mass, increasing static dielectric constants and more covalent bonding. Furthermore, the optical properties including dielectric function and energy loss function of zincblende ZnO were obtained and analysed with some features. These aspects reveal promising applications of zincblende ZnO in optoelectronic devices.
(Optical properties of bulk materials and thin films)
引用本文:
ZHANG Xin-Yu;CHEN Zhou-Wen;QI Yan-Peng;FENG Yan;ZHAO Liang;QI Li;MA Ming-Zhen;LIU Ri-Ping;WANG Wen-Kui. Ab Initio Comparative Study of Zincblende and Wurtzite ZnO[J]. 中国物理快报, 2007, 24(4): 1032-1034.
ZHANG Xin-Yu, CHEN Zhou-Wen, QI Yan-Peng, FENG Yan, ZHAO Liang, QI Li, MA Ming-Zhen, LIU Ri-Ping, WANG Wen-Kui. Ab Initio Comparative Study of Zincblende and Wurtzite ZnO. Chin. Phys. Lett., 2007, 24(4): 1032-1034.
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