Semi-analytical investigation of electronic transport properties of a deformed simple cubic nanocrystal

Abstract

We investigate semi-analytically the coherent electronic transport properties of a bent, twisted, compacted or stretched simple cubic nanocrystal within the nearest neighbor tight-binding approach and Green’s function technique. We take the bent, twisted, compacted and stretched part of the nanocrystal as a center wire and the other ideal parts as two semi-infinite similar left and right leads. Also, the cross-section of the wire is assumed to have square shape consisting of a finite number of atoms. We use a unitary transformation to separate the conductance modes in the ideal parts in order to calculate fully analytically center wire self-energies due to the existence of ideal leads. Then, we compute numerically the transport properties of the system by using the transformed Green’s function of the center wire which includes these self-energies. The results show that for bent and twisted configuration, some localized states form in perturbed part. The compacting has more influence on the electronic transport with respect to stretching. Also, the value of conductance at zero (Fermi) energy depends on the deformation strength in compacted and twisted nanocrystals.