Semiconducting III-V nanowires with nanogaps for molecular junctions: DFT transport simulations

We consider here the possibility of using III–V heterostructure nanowires as electrodes for molecular electronics instead of metal point contacts. Using ab initio electronic structure and transport calculations, we study the effect on electronic properties of placing a small molecule with thiol linking groups, benzene-di-thiol (BDT), within a nanosize gap in a III–V nanowire. Furthermore, it is investigated how surface states affect the transport through pristine III–V nanowires and through the BDT molecule situated within the nanogap. Using GaAs and GaP as III–V materials we find that the BDT molecule provides transport through the entire system comparable to the case of gold electrodes.