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In recent years, halide perovskite-based solar cells have received intensiveattention, and demonstrated power conversion efficiency as high as 25.8%. Withregard to the toxicity of Pb and the instability of organic elements, allinorganic lead-free perovskites (ILPs) have been extensively studied to achievecomparable or greater photovoltaic performance. In order to develop ILPs as analternative for solar cell applications, we performed first-principlescalculations of ABBr3 perovskites (A = Cs, Rb, K, and Na, and B = Sn, and Ge).Structural, electronic, and optical properties were systematically studied toprobe the potentiality in photovoltaic applications. All these ILPs exhibited adirect bandgap in the range of 1.10 to 1.97 eV, highly beneficial for absorbingsolar energy. Furthermore, these ILPs demonstrated significant opticalabsorption (over 105 cm-1) in the whole UV-Vis spectrum. These results will behelpful for designing highly efficient lead-free perovskite solar cells.

A First-principles study on ABBr3 (A = Cs, Rb, K, Na; B = Ge, Sn) halide perovskites for photovoltaic applications