N和S共掺杂对TiO_2电子结构与光学性质的影响

The effects of N-S-codoped on electronic structures and optical properties of TiO_2

基于第一性原理的计算方法研究了N和S共掺杂的锐钛矿相TiO_2的晶体结构、电子结构及光学性质.计算结果表明掺杂后晶格发生了变化,同时导带位置下移导致了TiO_2的禁带宽度变小.N和S共掺杂使TiO_2在紫外光区和可见光区有更强的光吸收特性.

The crystal structure, electronic structure and optical properties were investigated for N-S-co- doped anatase TiO2 based on first-principles. The results show that the doped crystal structure changes, and band gap narrowed due to the location of conduction band downward shifting. N-S-codoped TiO2 shows stronger absorption properties in the UV and visible-light region.