Optoelectronic properties of the two-dimensional h-BN/h-AlN superlattice by first-principles calculation

Heterodimensional superlattices have been demonstrated to be promising candidates for engineering materials with extraordinary properties. We systematically investigate the optoelectronic properties and stabilities of h-BN/h-AlN superlattices with different interface defects using first-principles calculations. Light absorption efficiency, in the visible light absorption range, can be significantly improved with bandgap regulation. Moreover, charge densities of the top of the valence band and the bottom of the conduction band mainly originate from N atoms at interface defects and h-AlN superlattices, respectively. There is super-high carrier mobility in the horizontal direction, while near zero in the perpendicular direction. Superstructures can effectively tune the optoelectronic properties of 2D materials and provide theoretical support for the design of novel optoelectronic devices.