First-principles design of g-C

Based on first-principles calculations, the structure, electronic and optical properties of g-C3N4/HfSSe heterojunctions have been systematically explored. We prove the stability of two heterojunctions by comparing the binding energies from six different stacking heterojunctions, which name are g-C3N4/SHfSe heterojunction and g-C3N4/SeHfS heterojunction, respectively. It is shown that both heterojunctions behave direct band gaps with type II band alignment. The charge is rearranged at the interface after the heterojunctions are formed, which results in the formation of the built-in electric field. In the ultraviolet, visible and near-infrared regions, excellent light absorption is found in g-C3N4/HfSSe heterojunctions.