摘要
采用基于密度泛函理论(DFT)的第一性原理中的平面波超软赝势(PWPP)方法对理想TiO_2,N单掺杂,Pt单掺杂和Pt-N共掺杂锐钛矿相TiO_2的电子结构进行计算,分析N单掺杂、Pt单掺杂及Pt-N共掺杂对锐钛矿相TiO_2的晶体结构、能带和态密度的影响.计算结果表明:掺杂后TiO_2的晶格发生畸变,原子间键长的变化使晶格发生膨胀,Pt单掺杂、N单掺杂TiO_2禁带宽度变窄,Pt-N共掺杂TiO_2分别在价带顶和导带底产生杂质能级,且禁带宽度缩小范围大,表明Pt-N共掺杂能进一步提高锐钛矿TiO_2催化性能.
The electronic structures of N - doped, Pt - doped and Pt - N co - doped anatase TiO2 were calculated by the first -principles plane wave ultrasoft pseudo -potential method based on the density functional theory （DFT）. The effects of doping on crystal structure, energy band and density of states（DOS） were analyzed. The calculation results show that, after doping the lattice of TiO2 is distorted from doping to doping, and the changes of bond length between atoms lead to the lattice expansion. N - doped TiO2 and Pt - doped TiO2 can result in the narrowing of forbidden band width, and Pt - N co - doped TiO2 leads to the impurity levels produced at the top of the valence band and the bottom of the conduction band, respectively, and then to greater narrowing of band gap width. It is suggested that Pt - N co - doped can further improve the photo catalytic performance of anatase TiO2.
出处
《原子与分子物理学报》
CAS
CSCD
北大核心
2016年第3期520-526,共7页
Journal of Atomic and Molecular Physics
基金
国家教育部春晖计划资助课题
作者简介
包秀丽（1977-），女，硕士，副教授，主要从事半导体材料结构分析和性能等方面的研究．E-mail：baoxli@126．com
