2D Janus monolayers AsXBr (X = S, Se and Te) for enhanced solar cell efficiency

This study explores the potential of Janus AsXBr (X [Formula: see text] S, Se, Te) monolayers as efficient materials for solar cell applications using first-principles calculations. The influence of compositional variation on key photovoltaic properties, including electronic structure and optical absorption, is systematically analyzed. The results reveal that AsXBr monolayers exhibit optimal bandgaps, strong light absorption and suitable band alignments for efficient charge carrier separation. The calculated Shockley–Queisser efficiencies are 31.58% for AsSBr, 32.78% for AsSeBr and 28.04% for AsTeBr, demonstrating their potential for high-efficiency solar energy conversion. These findings highlight AsXBr monolayers as promising candidates for next-generation photovoltaic technologies, offering a balance of efficiency, stability and strong absorption in the visible spectrum.