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The energy band alignment and photocatalytic performance of α‐In2Se3/g‐C3N4 heterojunctions of two configurations (A and B) are studied through first‐principles calculations. The spontaneous out‐of‐plane electric polarization of α‐In2Se3 points away from g‐C3N4 for configuration A, in which the layer spacing and formation energy are lower than those of configuration B. Configuration A of α‐In2Se3...