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Ab Initio Comparative Study of Zincblende and Wurtzite ZnO |
| ZHANG Xin-Yu;CHEN Zhou-Wen;QI Yan-Peng;FENG Yan;ZHAO Liang;QI Li;MA Ming-Zhen;LIU Ri-Ping;WANG Wen-Kui |
| State Key Laboratory of Metastable Materials Science & Technology, Yanshan University, Qinhuangdao 066004 |
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| Cite this article: |
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ZHANG Xin-Yu, CHEN Zhou-Wen, QI Yan-Peng et al 2007 Chin. Phys. Lett. 24 1032-1034 |
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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.
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| Keywords:
71.15.Mb
73.61.Ga
78.20.-e
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Received: 29 September 2006
Published: 26 March 2007
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| PACS: |
71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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73.61.Ga
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(II-VI semiconductors)
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78.20.-e
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(Optical properties of bulk materials and thin films)
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