四川大学学报（自然科学版）2017，Vol.54Issue(1)：135-140,6.DOI:103969/j.issn.0490-6756.2017.01.023
同主族Si/C共掺杂TiO2可见光区光催化性能的第一性原理计算
The first-principles calculation in region on photocatalytic properties of main group Si/C-codoped TiO2
摘要
Abstract
In this work,the electronic structures,charge density difference and optical properties of SI/C codoped anatase TiO2 are studied by using the density functional theory (DFT) method with planewave ultrasoft pseudopotential.The calculated results reveal that Si/C-codoped anatase TiO2 could narrow the band gap to the value of 1.7 eV and then improves the photocatalytic activity.It can be concluded from the total density of states that the existence of impurity energy levels in the forbidden gap reduces the carrier transition energy.The Si/C-codoped TiO2 has been helpful for enhancing the absorption coefficient under visible-light region,especially,among the three doped models,the third model exhibits the largest value of absorption coefficient under visible-light region.关键词
锐钛矿TiO2/第一性原理/光学特性/电子结构/能带结构Key words
Anatase TiO2/First principles/Optical properties/Electronic structure/Band structure分类
数理科学引用本文复制引用
王青,王帅,戴剑锋,李维学..同主族Si/C共掺杂TiO2可见光区光催化性能的第一性原理计算[J].四川大学学报（自然科学版）,2017,54(1):135-140,6.
