Abstract
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 AgRhM2 (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 AgRhM2 (M = S, Se, Te) compounds. Raman spectra of AgRhM2 (M = S, Se, Te) demonstrate two Eg and A1g 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 AgRhM2 have been calculated at various temperature operating conditions.
Published Version
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