摘要
本文采用密度泛函理论,深入研究了温度对tP10-FeB4的电子结构和吸收系数、反射率等光学性质并得出了如下几点结论:tP10-FeB4的价带顶部和导带底部主要由Fe的3d和B的2p轨道构成.随着温度的升高,带隙略微减小,其吸收谱和反射谱出现红移,这与带隙的变化规律一致.tP10-FeB4在紫外区间有良好的吸收谱,是潜在的紫外吸收材料.
The electronic structure,absorption coefficient and reflectivity index of tP10-FeB4 at different temperatures were calculated by density functional theory(DFT),and the conclusions are obtained in the following.The valence band maximum(VBM)and conduction band minimum(CBM)of tP10-FeB4 are mainly composed of Fe-3d and B-2p electronic states.What’s more,with the increase of temperature,the redshift phenomenon appears in absorption spectrum and reflectivity spectrum,which is consistent with the band gap width change regulation.Finally,in the ultraviolet region,tp10-FeB4 has a good absorption spectrum and is a kind of potential ultraviolet absorption material.
作者
董明慧
苑光明
尹田田
张彩丽
DONG Ming-Hui;YUAN Guang-Ming;YIN Tian-Tian;ZHANG Cai-Li(Qilu Institute of Technology,Jinan 250200,China;Taiyuan University of Technology,Taiyuan 030024,China)
出处
《原子与分子物理学报》
CAS
北大核心
2020年第1期127-133,共7页
Journal of Atomic and Molecular Physics
基金
齐鲁理工学院2018年教学改革研究项目(JG201857)。
作者简介
董明慧(1984-),男,硕士研究生,研究方向:材料物理学,E-mail:dongmh_tyut@163.com。
