Influence of the interface structure and strain on the rectification performance of lateral MoS2/graphene heterostructure devices

Abstract

We systematically study the influence of interface configuration and strain on the electronic and transport properties of lateral MoS₂/graphene heterostructures by first-principles calculations and quantum transport simulations. We first identify the favorable heterostructure configurations with C–S and/or C–Mo bonds at the interfaces. Strain can be applied to graphene or MoS₂ and would not change the relative stabilities of different heterostructures. Band alignment calculations show that all the lateral heterostructures have n-type Schottky contacts. The current–voltage characteristics of the lateral MoS₂/graphene heterostructure diodes exhibit good rectification performance. Too strong and too weak interface interactions do not benefit electronic transport. The MoS₂/graphene heterostructures with moderate C–S bonds at the interface have larger currents through the junctions than those with C–Mo bonds at the interface. The maximal rectification ratio of the lateral diode with strain applied to MoS₂ can reach up to 10⁵. With strain applied to graphene, the currents through the heterostructures can increase by 1–2 orders of magnitude due to the reduced Schottky barrier heights at the interface, but the rectification ratio is reduced with a maximal value of 10⁴. Our calculations can serve as a theoretical guide to design rectifier and diode devices based on two-dimensional lateral heterostructures.