Study the electronic and spectroscopic properties of ALxB7-XN7 Wurtzoids as a function of size and concentration using density functional theory

Abstract

Electronic properties including (bond length, energy gap, HOMO, LUMO and density of state) as well as spectroscopic properties such like infrared, Raman scattering, force constant, reduced mass and longitudinal optical mode as a function of frequency are based on size and concentration of the molecular and nanostructures of aluminum nitride ALN, boron nitride BN and Al x B 7-X N 7 as nanotubes has calculated using Ab –initio approximation method dependent on density functional theory and generalized gradient approximation. The geometrical structure are calculated by using Gauss view 05 as a complementary program. Shows the energy gap of ALN, BN and Al x B 7-X N 7 as a function of the total number of atoms , start from smallest molecule to reached to Nano structure wurtzoid, wurtzoid2c and triwurtzoid, these values are compared with the experimental bulk value of ALN and BN (6.2 eV and 6.4 eV) respectively. Longitudinal optical mode frequency, force constant and reduced mass are presented which are agreement with experimental results.