原子与分子物理学报2012，Vol.29Issue(4)：746-752,7.DOI:10.3969/j.issn.1000-0364.2012.04.031
Co,N共掺杂锐钛矿相TiO2电子结构和光学性质的第一性原理研究
First principle calculations of the electronic structure and optical properties of (Co, N) Co-doped anatase
摘要
Abstract
Titanium dioxide (TiO2) , as a kind of excellent photocatalyst, has been widely researched and applied. The geometry structure, electronic structure and absorption coefficient of three possible kinds of (Co, N) co-doped anatase were studied by the density functional theory (DFT) based on GGA + U method, and the results were compared with the single doped (Co/N) anatase. The result shows that the introduction of N dopant is the main factor which leads to the lattice distortion in (Co, N) co-doped anatase. And among the three co-doped anatase, the structure that Co and N are neighbor has the smallest lattice distortion overall and the greatest lattice distortion around the dopantsj besides, the lower formation energy indicates that such co-doped structure is the most likely structure in (Co, N) co-doped anatase; in addition, because the existence of bond between Co and N, the number and energy of impurity levels in such structure is different from other co-doped structure. In addition, compared to undoped TiO2, (Co, N) co-doped TiO2 has smaller band gap and absorption edge, which is mainly derived from the impurity level in the gap. Therefore, (Co, N) co-doped anatase has good photocatalytic performance in visible light band.关键词
锐钛矿相TiO2/第一性原理/密度泛函理论/Co,N共掺杂Key words
anatase titanium dioxide, first principle, density functional theory, Co, N co-doped分类
数理科学引用本文复制引用
程亮,赵兴中,甘章华..Co,N共掺杂锐钛矿相TiO2电子结构和光学性质的第一性原理研究[J].原子与分子物理学报,2012,29(4):746-752,7.基金项目
国家重点基础研究发展计划(2011CB933300) （2011CB933300）
