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High-Throughput Photovoltaic Screening and Spacer-Dependent Shift Current in Two-Dimensional Hybrid Perovskites
High-throughput first-principles screening of structurally diverse two-dimensional hybrid organic-inorganic perovskites (2D HOIPs) provides a route to systematically explore their photovoltaic properties. Here, we develop a computational workflow with two distinct objectives: spectroscopic limited m
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