An Improved Study of Electronic Band Structure and Optical Parameters of X-Phosphides (X=B, Al, Ga, In) by Modified Becke-Johnson Potential  

作　　者：Masood Yousaf M.A. Saeed R. Ahmed M.M. Alsardia Ahmad Radzi Mat Isa A. Shaari 

机构地区：[1]Physics Department,Faculty of Science,Universiti Teknologi Malaysia,UTM Skudai,81310 Johor,Malaysia

出　　处：《Communications in Theoretical Physics》2012年第11期777-784,共8页理论物理通讯（英文版）

基　　金：Supported by (Foreign Academic Visitor Grant) of Universiti Teknologi Malaysia (UTM) Skudai,Johor,Malaysia for the Grant No.JI3000077264D035

摘　　要：We report the electronic band structure and optical parameters of X-Phosphides （X=B, AI, Ga, In） by first-principles technique based on a new approximation known as modified Becke-Johnson （roB J）. This potential is considered more accurate in elaborating excited states properties of insulators and semiconductors as compared to LDA and GGA. The present calculated band gaps values of BP, AlP, GaP, and InP are 1.867 eV, 2.268 eV, 2.090 eV, and 1.377 eV respectively, which are in close agreement to the experimental results. The band gap values trend in this study is as： E9 （mBJ-GGA/LDA） 〉 E9 （GGA） 〉 Eg （LDA）. Optical parametric quantities （dielectric constant, refractive index, reflectivity and optical conductivity） which based on the band structure are aiso presented and discussed. BP, AlP, GaP, and InP have strong absorption in between the energy range 4-9 eV, 4-7 ev, 3-7 eV, and 2-7 eV respectively. Static dielectric constant, static refractive index and coefficient of reflectivity at zero frequency, within mBJ-GGA, are also calculated. BP, AIP, GaP, and InP show significant optical conductivity in the range 5.2-10 eV, 4.3-8 eV, 3.5- 7.2 eV, and 3.2-8 eV respectively. The present study endorses that the said compounds can be used in opto-electronic applications, for different energy ranges.

关 键 词：DFT FP-LAPW ＋ lo mBJ-GGA optical properties electronic structure 

分 类 号：O482.31[理学—固体物理]