Band engineering of phosphorene/graphene van der Waals nanoribbons toward high-efficiency thermoelectric devices

Abstract: Vertical integration of dissimilar layered materials in a so-called van der Waals (vdW) heterostructure (HS) has emerged as a useful tool to engineer band alignments and interfaces. In this paper, we investigate thermoelectric currents in a phosphorene/graphene vdW nanoribbon consisting of an armchair graphene nanoribbon (AGNR) stacked on an armchair phosphorene nanoribbon (APNR). We focus on the currents driven by a temperature difference between the leads in a two-probe junction. In contrast to pristine AGNRs and APNRs, such an armchair-edged HS can provide several nano-amperes of the current at room temperature, without any external field. External electric fields modify the electronic band structure and are able to induce a type-I to type-II band alignment transition and a direct-to-indirect band gap transition. Biasing the APNR/AGNR by an external electric field is found to strongly increase the thermally induced current and also control the direction of current flow at moderate temperatures. These results are important for potential applications of the APNR/AGNR vdW HS in flexible electronics and thermoelectric devices.