Abstract
Organic–inorganic halide perovskites have attracted increasing interest for solar-energy harvesting because of the simple fabrication process, high efficiency, and low cost. In this work, we systematically investigate the structural and electronic properties, and stability of two-dimensional (2D) hybrid organic–inorganic perovskites (HOIPs) based on density-functional-theory calculations. We explore a general rule to predict the bandgap of the 2D HOIP: its bandgap decreases as the thickness increases and the size of metal atom decreases as well as that of the halide atom increases. We find that effective mass of hole increases as the thickness of 2D HOIP increases. Importantly, the 2D HOIPs exhibit high stability on the resistance of water and oxygen than bulk HOIPs due to high positive adsorption energy. Our results confirm that the 2D HOIPs may be excellent alternatives to the unstable bulk HOIPs in solar energy harvesting with improved performance due to suitable bandgap, small carrier effective mass, ...
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