Integrating SCAPS with DFT: A comprehensive study of LiMgAs for high-performance solar cells

Abstract

Several materials have been explored for the designing and improving the performance of the solar cells. In the quest of stable and high performance from the solar cells perovskite materials play an important role in the PV technology. In this work, LiMgAs a novel material has been explored and characterized through the density functional theory (DFT). The obtained results from the algorithm reveals that LiMgAs material having bandgap of 1.38 eV is very promising material in order to absorb the light photons. We have obtained refractive index, di-electric constant, energy loss function optical and electrical conductivity of the LiMgAs material. All the findings are evident that the LiMgAs material can be further taken for the designing of the efficient solar cells. In this context, multi-layer solar cell structure utilizing LiMgA_S as the absorber material shows promising photovoltaic performance, achieving an open-circuit voltage (V_OC) of 1.12 V, a short-circuit current density (J_SC) of 26.07 mA/cm², a fill factor (FF) of 75.88 %, and a power conversion efficiency (PCE) of 22.15 %. Furthermore, simulations indicate that increasing the absorber layer thickness enhances photon absorption and current generation, further improving the device's overall efficiency.