Aluminium doping effects on physical properties of semiconductors InSb for optoelectronic devices: a computational insight

In this study, first-principles numerical computations for zinc-blende ternary alloys (In_1−xAl_xSb) are performed concerning elastic, structural, electronic, thermal, and optical properties. This study is carried out using the “full-potential linearized augmented-plane-wave plus local-orbital, (FP-L(APW + lo))” approach framed within “density functional theory" and realized in the WIEN2k computational package. From our computational work, performed at the level of generalized gradient approximation suggested by Wu and Cohen (GGA-WC) for the exchange–correlation functional, we see that our obtained results for the structural parameters of the title alloys (In_1−xAl_xSb) are increasing with increasing concentration x, and by and large, follow the Vegard’s law. To predict reliable electronic and optical properties "Tran–Blaha modified Becke–Johnson (mBJ)" potential approach was employed. We note, except at x = 1 and x = 0.75, electronic band gaps are of direct nature for evaluated concentrations of the title alloys. In addition, noticeable variation is noted in the optical parameters with x concentration. For analyzing the thermal character of the title alloys, the "quasi-harmonic Debye model" scheme is used. Comparison of obtained results with experimental and predicted ones is found in good agreement where available. Hence our computational study of the title alloys endorses the reliability of our investigations and might offer a valuable platform for future predictions and experimental work as well as suggest that title material is the best candidate for optoelectronics. The optical quantities obtained using mBJ show low energy loss and reflectivity and high absorption capability in the infrared and visible regions for In_1−xAl_xSb, making these materials potential candidates in solar cell applications.