Novel AgRhM 2 (M =S, Se, Te) chalcopyrites with superior optical properties and solar cell efficiencies

The compounds with silver chalcopyrites usually possess excellent electronic properties including functional hole conductivity and robust hybridization (p-d), which further give the direction to scrutinize these compounds to explore their unique behaviour for optoelectronic applications. We used density functional theory (DFT) to investigate the ground state, optical, and phonon properties then implemented SCAPS-1d software to analyse photovoltaic (PV) parameters of AgRhM 2 (M = S, Se, Te) compounds. The computed band structures depict semiconducting nature with an indirect band gap within the range of 1.85–0.77 eV. Metal chalcogen overleaping is observed near the valence band maximum (VBM) owing to the robust 3d and 2p hybridization. Calculated phonon dispersion curves (PDC) indicate the dynamical stability of scrutinized AgRhM 2 (M = S, Se, Te) compounds. Raman spectra of AgRhM 2 (M = S, Se, Te) demonstrate two E g and A 1g modes originating from the perpendicular and the parallel vibrations respectively of the Rh-M atoms. We have calculated the optical constants of the nominee silver based rhodium chalcopyrites, which are lacking particularly in the center of optoelectronic applications. Further, the solar cell parameters such as Voc, Jsc, η (%), and FF, of AgRhM 2 have been calculated at various temperature operating conditions.