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Using density functional theory calculations, we have investigated the electronic band structure, optical and photocatalytic response of BSe, M 2 CO 2  (M = Ti, Zr, Hf) monolayers and their corresponding BSe–M 2 CO 2  (M = Ti, Zr, Hf) van der Waals heterostructures.

rsc advances

Intriguing electronic, optical and photocatalytic performance of BSe, M2CO2monolayers and BSe–M2CO2(M = Ti, Zr, Hf) van der Waals heterostructures