Defect engineering the electronic and optoelectronic properties of heterostructure of MoSSe/PbS (111)

The structural, electronic and optical properties of MoSSe, PbS (111) and MoSSe/PbS (111) have been studied by the first-principles calculations, and the effect of VSon electronic and optical properties of MoSSe/PbS (111). When PbS (111) is stacked on MoSSe, an internal electric field and ohmic contact are formed at interlayer, and exhibited metal property. Compared with MoSSe and PbS (111) monolayer, MoSSe/PbS (111) heterostructure has higher absorption coefficients. Further analysis shows that this can be attributed to the orbital hybridization between the heterostructure layers. When VSis introduced, spin splitting occurs, making the spin-down channel below the Fermi level and inducing half-metallicity. What's more, Vs MoSSe/PbS (111) still performances better optical absorption coefficient. Based on these findings, the heterogeneous structures and defects not only affect the electronic properties, but also can be used as an effective method to regulate the electrical and optical properties, providing useful theoretical guidance for further experimental studies.