节点文献
非金属掺杂锐钛矿相TiO2光学特性的第一性原理研究
First-Principles Study of Nonmetals Doped Anatase Phase TiO2
【Author】 Liu Gang Liu Xuejun Ye Zhiqing (Institute of Physics and Communication & Electronics, Jiangxi Normal University, Nanchang Jiangxi 330022 ,China)
【机构】 江西师范大学物理与通信电子学院江西省光电子与通信重点实验室；
【摘要】 采用基于密度泛函理论(DFT)的平面波超软赝势方法,对未掺杂和C、P、N、S掺杂锐钛矿相TiO2的超原胞体系进行几何优化。分别计算了掺杂和未掺杂时的能带结构、态密度、光学性质。并对计算结果进行分析和比较。计算结果表明,C、P、N、S掺杂锐钛矿TiO2都能使TiO2的光催化吸收带在一定程度上红移,并在可见光区有一定的吸收系数。掺P不但使TiO2的吸收带边产生红移,而且在可见光区有较大的吸收系数。
【Abstract】 By using the plane-wave ultrasoft pseudopotential method based on the density function theory, the supercells of pure and C,P,N,S doped anatase phase TiO2 were geometric optimized. The bandstructure ,density of states, optical properties of them were calculated at the same time.And then, the results of calculation were analysed and compared. The results show that C,P,N,S doped anatase TiO2 all can cause the absorption band of optical catalysis to red-shift, the absorpotion coefficient in the visible light region is increased. The doping of P not only causes the absorption band to red-shift , and also gives rise to extremely big absorption coefficient in the visible region.
【Key words】 doping； anatase TiO2； density of states； first-principles； optical properties；
- 【会议录名称】 第十七届十三省（市）光学学术年会暨“五省一市光学联合年会”论文集
- 【会议名称】第十七届十三省（市）光学学术年会暨“五省一市光学联合年会”
- 【会议时间】2008-09
- 【会议地点】中国江西南昌
- 【分类号】O482.3
- 【主办单位】江西省光学学会