Bilayer NbOX2 (X=Cl, Br, I) prefer specific stackings, are stable, show decreasing band gaps from Cl to I, high anisotropic carrier mobility, and strong absorption suitable for visible and UV photocatalytic water splitting.
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A comparative first-principles investigation of bilayer NbOX2 (X=Cl, Br, I) for Photocatalytic water splitting applications
Bilayer NbOX2 (X=Cl, Br, I) prefer specific stackings, are stable, show decreasing band gaps from Cl to I, high anisotropic carrier mobility, and strong absorption suitable for visible and UV photocatalytic water splitting.