The 0.52/0.83 eV direct bandgap of P/PbI2 possesses a type-II band alignment, can effectively be regulated to 0.90/1.54 eV using an external electric field in DFT/HSE06, and is useful for solar energy and optoelectronic devices.
The structural, electronic and optical properties of a new vdW heterostructure, C2N/g-ZnO, with an intrinsic type-II band alignment and a direct bandgap of 0.89 eV at the Γ point are extensively studied by DFT calculations.
The structural, mechanical and electronic properties of the MoSSe/WSSe van der Waals (vdW) heterostructure under various degrees of horizontal and vertical strain are systematically investigated based on first-principles methods.
