Revealing structural and opto-electronic performance of photosensitive chalcopyrite CdAl_2Se_4: First-principle Modified Becke-Johnson (mBJ) observations

摘要

Present work mainly aims to explore possible utilization of photosensitive chalcopyrite CdAl_2Se_4 as potential material in optoelectronic applications. In view to ascertain that, we have performed first principle investigations within frame work of density functional theory (DFT) using full potential linearized augmented plane wave method (FP-LAPW). For better accuracy, volume optimization of lattice parameters and computations of relevant properties are executed using one of the most accurate modified Becke-Johnson (mBJ) potential. Electronic properties revealed are energy bands, total and partial density of states (DOS) which proves direct band gap (2.92 eV) nature for the present compound and supports its deployment in opto-electronic applications. In addition, in order to judge optical response, investigations such as dielectric tensor, reflectivity, refraction and absorption spectra are reported here as a function of frequency. Results observed showing high intensity of absorption spectra in visible energy range i.e. 3-5 eV validate the application of CdAl_2Se_4 in opto-electronic devices. Calculated results are observed to have reasonable agreement with available experimental calculations.