| 锐钛矿TiO2(101)面电子性质和光学性质的第一性原理研究 |
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| 引用本文： | 杨英,冯庆,王渭华,王寅. 锐钛矿TiO2(101)面电子性质和光学性质的第一性原理研究[J]. 半导体学报, 2013, 34(7): 073004-5 |
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| 作者姓名： | 杨英 冯庆 王渭华 王寅 |
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| 作者单位： | Chongqing Key Laboratory on Optoelectronic Functional Materials,Key Laboratory of Optics and Engineering,Chongqing Normal University |
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| 摘 要： | The TiO2（101） surface was studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory,with emphasis on the structure,surface energy,band structure,density of states, and charge population.The anatase TiO2（101） crystal surface structure,whose outermost and second layers were terminated by twofold coordinated oxygen atoms and fivefold coordinated titanium atoms,was found to be much more stable.The surface energy of the 18-layer atoms model was 0.580 J/m2.The surface electronic structure was similar to that of the bulk and no surface state.Compared with the bulk structure,the band gap increased 0.36 eV, the Ti5c-02c bond lengths reduced 0.171（?） after relaxation,and the charges of the surface were transferred to the body.Analysis of the optical properties of the TiO2（101） surface showed that it did not absorb in the low-energy region.An absorption edge in the ultraviolet region corresponding to the energy of 3.06 eV was found.
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| 关 键 词： | anatase TiO2（101） surface first-principles density functional theory electronic structure |
First-principle study on the electronic and optical properties of the anatase TiO2 (101) surface |
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| Yang Ying,Feng Qing,Wang Weihua and Wang Yin. First-principle study on the electronic and optical properties of the anatase TiO2 (101) surface[J]. Chinese Journal of Semiconductors, 2013, 34(7): 073004-5 |
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| Authors: | Yang Ying Feng Qing Wang Weihua Wang Yin |
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| Affiliation: | Chongqing Key Laboratory on Optoelectronic Functional Materials, Key Laboratory of Optics and Engineering, Chongqing Normal University, Chongqing 401331, China;Chongqing Key Laboratory on Optoelectronic Functional Materials, Key Laboratory of Optics and Engineering, Chongqing Normal University, Chongqing 401331, China;Chongqing Key Laboratory on Optoelectronic Functional Materials, Key Laboratory of Optics and Engineering, Chongqing Normal University, Chongqing 401331, China;Chongqing Key Laboratory on Optoelectronic Functional Materials, Key Laboratory of Optics and Engineering, Chongqing Normal University, Chongqing 401331, China |
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| Abstract: | The TiO2 (101) surface was studied using the plane-wave ultrasoft pseudopotential method based on the density functional theory, with emphasis on the structure, surface energy, band structure, density of states, and charge population. The anatase TiO2 (101) crystal surface structure, whose outermost and second layers were terminated by twofold coordinated oxygen atoms and fivefold coordinated titanium atoms, was found to be much more stable. The surface energy of the 18-layer atoms model was 0.580 J/m2. The surface electronic structure was similar to that of the bulk and no surface state. Compared with the bulk structure, the band gap increased 0.36 eV, the Ti5c-O2c bond lengths reduced 0.171 Å after relaxation, and the charges of the surface were transferred to the body. Analysis of the optical properties of the TiO2 (101) surface showed that it did not absorb in the low-energy region. An absorption edge in the ultraviolet region corresponding to the energy of 3.06 eV was found. |
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| Keywords: | anatase TiO2 (101) surface first-principles density functional theory electronic structure |
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