On the piezotronic behaviours of wurtzite core–shell nanowires

The piezotronic behaviours of wurtzite core–shell nanowires (NWs) are studied in this paper by using a multiscale modelling technique. A difference between piezopotentials obtained from molecular dynamics simulations and finite element calculations indicates that due to the influence of small-scale effects the widely used conventional electromechanical theory is not accurate in describing the piezopotential properties of the present core–shell NWs. Although the residual strains intrinsically existing in core–shell NWs and the structural reconstruction at their surface and interface both account for these small-scale effects, the latter is found to play the dominate role, which makes the material properties of core–shell NWs significantly depend on their geometric size. A novel core-interface-shell-surface model is proposed here to analytically describe the size dependence of the material properties and thus the small-scale effects on the piezopotential of core–shell NWs. Besides possessing a good piezoelectric performance, our density functional theory calculations also show that the core–shell NWs under external loading can retain the semiconducting properties, which confirms the existence of piezotronic effects in them. However, owing to the intrinsic asymmetric Schottky barriers at the source and drain contacts induced by residual piezopotentials in core–shell NWs, the piezotronic effects of core–shell NWs are different to those of their conventional single-component counterparts. The superb piezopotential properties and unique piezotronic behaviours observed in wurtzite core–shell NWs make them good candidates for high performance components in novel piezotronic nanodevices. (paper)