Diameter Dependent Electronic, Optical and Transport Properties of CdSe Nanowire: Ab-Initio Study

Abstract

We report the Density functional theory (DFT) based investigations of diameter dependent electronic and optical properties of CdSe nanowire (CdSe-NW) in its wurtzite phase. The DFT calculations are based on generalized gradient approximation, Perdew Burke and Ernzerhof (PBE) type parameterization and localized double-$$\zeta $$ polarized (DZP) orbital basis set. The cohesive energy, electronic band structure, Young’s modulus and effective mass have been calculated for different diameter 5.56, 14.00, and 22.60 A CdSe nanowires. Larger diameter shows bandgap lowering and higher zero bias conductance in comparison to its small diameter counterparts. Interfrontier orbital analysis for diametrically large nanowire reveals dispersion of canonical orbital across the cross-section of nanowire, hence supporting high charge carrier mobility. Computation of dielectric function for the Optical properties analysis, confirms the broad band absorption and low reflectivity of these nanowires in photonic field. Transport properties of CdSe nanowire have been analysed in terms of transmission spectra and current-voltage characteristic.