In this work, the structural, electronic and optical performances of PC6/MoSe2 heterostructure are investigated using first principles calculations based on density functional theory. The PC6/MoSe2 heterostructure displays type-I band alignment with a direct band gap of 0.84 eV, and its CBM and VBM are contributed by PC6. The heterojunction can be transformed from type-I to type-II under biaxial strain, even from semiconductor to metal in the presence of a strong strain within the range of elastic response. Meanwhile, the transition from type-I to type-II can be also observed when an electric field greater than 0.3 V/angstrom is applied. So the electronic properties of the PC6/MoSe2 heterostructure can be effectively modulated by applying biaxial strain and external electric field, which provides great potential for designing multifunctional devices. In addition, the optical absorption spectrum reveals that the PC6/MoSe2 heterostructure could present a good optical utilization performance, indicating that it may play an important role in the application of optoelectronic devices. The results suggest that the PC6/MoSe2 heterostructure can be widely used in optoelectronic, photocatalytic and light-emitting applications in future research.
展开▼
