Density functional theory studies of the optical properties of a β-FeSi_2 (100)/Si(001) interface at high pressure  

作　　者：李海涛 钱军 韩芳芳 李廷会 

机构地区：[1]College of Electronic Engineering,Guangxi Normal University [2]Department of Physics,Chengde Teacher's College for Nationalities [3]National Laboratory of Solid State Microstructures and Department of Physics,Nanjing University

出　　处：《Journal of Semiconductors》2013年第7期11-14,共4页半导体学报（英文版）

基　　金：Project supported by the National Natural Science Foundation of China(No.61264008)

摘　　要：High pressure has a significant influence onβ-FeSi_2 band gaps and optical absorption tuning.In this work,using density functional theory,we investigate the effect of high pressure on the optical absorption behavior of aβ-FeSi_2（100）/Si（001） interface with some Si vacancies.As the pressure increases,the optical absorption peak down-shifts firstly,reach minimum values,and then un-shifts slowly.The electronic orbital analysis indicates that the electronic transition between the highest occupied states and the lowest unoccupied states mainly originate from Fe atoms at the interface regions.Structural analysis discloses that the Si（001） slab partially offsets the pressure exerted on theβ-FeSi_2（100） interface,but this effect will become weaker with further increasing pressure,and this physical mechanism plays an important role in its optical absorption behavior.High pressure has a significant influence onβ-FeSi_2 band gaps and optical absorption tuning.In this work,using density functional theory,we investigate the effect of high pressure on the optical absorption behavior of aβ-FeSi_2（100）/Si（001） interface with some Si vacancies.As the pressure increases,the optical absorption peak down-shifts firstly,reach minimum values,and then un-shifts slowly.The electronic orbital analysis indicates that the electronic transition between the highest occupied states and the lowest unoccupied states mainly originate from Fe atoms at the interface regions.Structural analysis discloses that the Si（001） slab partially offsets the pressure exerted on theβ-FeSi_2（100） interface,but this effect will become weaker with further increasing pressure,and this physical mechanism plays an important role in its optical absorption behavior.

关 键 词：β-FeSi2 （100）/Si （001） interface optical absorption electronic structure high-pressure 

分 类 号：TN304.12[电子电信—物理电子学]