Interface engineering of transition metal dichalcogenide/GaN heterostructures:Modified broadband for photoelectronic performance

The GaN-based heterostructures are widely used in optoelectronic devices,but the complex surface reconstructions and lattice mismatch greatly limit the applications.The stacking of two-dimensional transition metal dichalcogenide(TMD=MoS_(2),MoSSe and MoSe_(2))monolayers on reconstructed GaN surface not only effectively overcomes the larger mismatch,but also brings about novel electronic and optical properties.By adopting the reconstructed GaN(0001)surface with adatoms(N-ter GaN and Ga-ter GaN),the influences of complicated surface conditions on the electronic properties of heterostructures have been investigated.The passivated N-ter and Ga-ter GaN surfaces push the mid-gap states to the valence bands,giving rise to small bandgaps in heterostructures.The charge transfer between Ga-ter GaN surface and TMD monolayers occurs much easier than that across the TMD/N-ter GaN interfaces,which induces stronger interfacial interaction and larger valence band offset(VBO).The band alignment can be switched between type-I and type-II by assembling different TMD monolayers,that is,MoS_(2)/N-ter GaN and MoS_(2)/Ga-ter GaN are type-II,and the others are type-I.The absorption of visible light is enhanced in all considered TMD/reconstructed GaN heterostructures.Additionally,MoSe_(2)/Ga-ter GaN and MoSSe/N-ter GaN have larger conductor band offset(CBO)of 1.32 eV and 1.29 eV,respectively,extending the range from deep ultraviolet to infrared regime.Our results revel that the TMD/reconstructed GaN heterostructures may be used for high-performance broadband photoelectronic devices.