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MASOOD YOUSAF1, M. A. SAEED1,* , R. AHMED1, M.M. ALSARDIA1, AHMAD RADZI MAT ISA1, A. SHAARI1
Electronic band structure and optical parameters of X-antimonides (X=B, Al, Ga, In) are investigated by first-principles FP-L (APW+lo) scheme of calculation based on a new exchange correlation potential approximation known as mBJ (modified Becke-Johnson). In this approach of exchange correlation approximation, excited states properties are dealt more accurately. Pattern of our calculated numerical band gap energy values is as follows: Eg(mBJ-GGA/LDA)> Eg(GGA) > Eg(LDA). The band gap values of InSb and AlSb are not only close to the experimental results but also realistic. A comprehensive analysis of linear optical parametric quantities (dielectric constant, refractive index, reflectivity and optical conductivity) related to electronic band structure is also presented. In our calculations, the first critical point (optical absorption’s edge) is noted at about 1.136 eV, 1.804 eV, 1.331 eV, and 0.503 eV for BSb, AlSb, GaSb and InSb respectively. The present study suggests the use of these compounds in optoelectronic applications in different energy ranges..
Optical properties, DFT, FP-LAPW + lo, mBJ-GGA, Electronic structure, GGA-EV.
MASOOD YOUSAF, M. A. SAEED, R. AHMED, M.M. ALSARDIA, AHMAD RADZI MAT ISA, A. SHAARI, Study of electronic band structure and optical parameters of X-antimonides (X=B, Al, Ga, In) by modified Becke-Johnson potential, Optoelectronics and Advanced Materials - Rapid Communications, 6, 9-10, September-October 2012, pp.902-910 (2012).
Submitted at: June 27, 2012
Accepted at: Sept. 20, 2012
Optoelectronics and Advanced Materials - Rapid Communications
(2023): 0.5 - 2023 Journal Citation Reports (Clarivate Analytics, 2024)
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