N或F掺杂LN-ZnTiO_3吸收光谱的理论研究

Theoretical Study on the Absorption Spectra of N or F doped LN-ZnTiO_3

通过第一性原理的方法,计算了N或F掺杂LiNbO_3结构ZnTiO_3(LN-ZnTiO_3)的掺杂形成能和吸收光谱。计算结果表明,F或N高浓度的掺杂有利于促进LN-ZnTiO_3对红外光或可见光的吸收。态密度计算分析表明N掺杂LN-ZnTiO_3在费米能级附近处形成了N-p轨道和O-p轨道小峰,这有利于实现从O-p轨道和N-p轨道向Ti-d轨道的跃迁,可以促进对可见光的吸收。F掺杂LN-ZnTiO_3费米能级上移,费米能级附近O-p轨道和Ti-d轨道的跃迁明显,可促进红外光的吸收。

The doped formation energy and the absorption spectrum of N or F doped ZnTiO 3 with LiNbO 3 structure(LN-ZnTiO 3)are calculated by using the first principles.The results indicate that N or F doped LN-ZnTiO 3 is conducive to energy absorption.The infrared and visible light spectrum of LN-ZnTiO 3 can be promoted by the F or N doping with high concentration.The N doped LN-ZnTiO 3 can form small peak of N-p and O-p orbit near the Fermi level according to the calculated density of states,which is beneficial to the transition from O-p and N-p orbit to Ti-d orbital,and to the absorption of visible light.The transition between O-p and Ti-d orbital becomes distinct and the Fermi level moves up in the F doped LN-ZnTiO 3,which can promote the absorption of infrared spectrum.