摘要
利用基于密度泛函理论的第一性原理,对B掺杂锐钛矿相TiO2的晶胞参数、B—O键长、电荷布居、能带结构、电子态密度及吸收光谱进行了计算。结果表明,B掺杂使TiO2晶格发生畸变,晶胞体积略有减小;B掺杂后TiO2的禁带宽度仅减小0.02eV,且在其价带底引入了掺杂能级;B掺杂可促进TiO2在紫外光区和可见光区的光吸收。
The lattice parameters, bond lengths of B-O, electronic population, energy band structure, density of electronic states and absorption spectrum of B-doped anatase TiO2 were calculated using the first-principles based on the density functional theory. The results indicate that B doping results in lattice distortion and decreased supercell volume of TiO2. The forbidden band width of B-doped TiO2 only slightly decreases by 0.02 eV,and impurity energy levels are introduced in the bottom of its valence band. B doping can promote light absorption of TiO2 in both ultraviolet region and visible region.
出处
《稀有金属与硬质合金》
CAS
CSCD
北大核心
2013年第6期29-32,38,共5页
Rare Metals and Cemented Carbides
