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：Yousaf Masood^*; Saeed M A; Ahmed R; Alsardia M M; Isa Ahmad Radzi Mat; Shaari A

来源：Communications in Theoretical Physics, 2012, 58(5): 777-784.

DOI：10.1088/0253-6102/58/5/26

• DFT
• FP-LAPW plus lo
• mBJ-GGA
• optical properties
• electronic structure

We report the electronic band structure and optical parameters of X-Phosphides (X=B, Al, Ga, In) by first-principles technique based on a new approximation known as modified Becke-Johnson (mBJ). 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: E-g (mBJ-GGA/LDA) > E-g (GGA) > E-g (LDA). Optical parametric quantities (dielectric constant, refractive index, reflectivity and optical conductivity) which based on the band structure are also 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, AlP, 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.

• 出版日期2012-11