Optoelectronic properties and applications of two-dimensional layered semiconductor van der Waals heterostructures: perspective from theory

Van der Waals heterostructures (vdWHs) which combine two different materials together have attracted extensive research attentions due to the promising applications in optoelectronic and electronic devices, the investigations from theoretical simulations can not only predict the novel properties and the interfacial coupling, but also provide essential guidance for experimental verification and fabrications. This review summarizes the recent theoretical studies on electronic and optical properties of two-dimensional semiconducting vdWHs. The characteristics of different band alignments are discussed, together with the optoelectronic modulations from external fields and the promising applications in solar cells, tunneling field-effect transistors and photodetectors. At the end of the review, the further perspective and possible research problems of the vdWHs are also presented.