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TiO2缺陷结构电子性质的第一性原理计算
First principles calculation on the photoelectric properties of defect of TiO2
摘要点击 102  全文点击 18  投稿时间:2017-01-09  修订日期:2017-03-13
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DOI编号  
中文关键词   第一性原理  TiO2  能带结构  态密度
英文关键词   first principles  TiO2  band structures  density of states
基金项目   
作者单位E-mail
周虹君 重庆文理学院 zhouhongjun82@126.com 
中文摘要
    本文采用第一性原理研究了O空位缺陷,Ti空位缺陷TiO2的能带结构、总态密度、吸收谱. 结果发现:与TiO2超胞结构的能带相比,O空位缺陷体系的价带与导带能量均向低能区域移动,费米能级与导带底交错,呈现出n型半导体; Ti空位缺陷的TiO2的费米能级与价带顶部的能级交错,为p型半导体材料. 对于O空位缺陷TiO2总态密度与分波态密度在低能区的态密度则主要由O的3s、3p轨道贡献的能量,而在费米能附近的态密度则主要由Ti的4d轨道贡献能量; Ti空位缺陷的态密度总态密度仍然由O的3s、 3p和Ti的4d轨道贡献的能量;同时分析吸收光谱发现峰值下移较多的是钛缺陷体系,其原因在于Ti 缺陷结构中未成键电子的相互作用.
英文摘要
    In this paper by using the first principles to study the band structure, total density of states and absorption spectrum of TiO2 with O vacancy defect and Ti vacancy defect. The results indicated that the compared with super cell structure of TiO2, the valence band and conduction band energy of O vacancy defect system both move to the low energy region, And the Fermi level is staggered with the conduction band bottom, showing the N type semiconductor. While the Ti vacancy defect of the TiO2’s the Fermi level cross the top of the valence band, it is P type semiconductor. For the O defect TiO2 system’s total and partial density of states in the low energy are mainly offered by the O 3s and 3p orbitals, the density of state near Fermi level is mainly contributed by the 4d Ti orbitals. The Ti vacancy defect TiO2 system’s total density of states are still from the O 3s 3p and the Ti 4d orbitals. Meanwhile analysis of the absorption spectra found that the peak down more is the Ti vacancy defect system, the reason lies in the interaction of the unpaired electrons among the Ti vacancy defect structure.

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