A first-principles study on polar hexagonal Cs2TeM3O12 (M = W, Mo): New visible-light responsive photocatalyst

The crystal structures, electro-optical properties, and charge carrier effective masses of new visible-light-responsive photocatalysts Cs2TeW3O12 and Cs2TeMo3O12 with hexagonal, polar and non-centrosymmetric crystal structure were investigated based on density functional theory.369