Study geometrical, electronic and spectroscopic properties of BeO wurtzoids via DFT

Abstract

The electronic and spectroscopic properties of BeO wurtzoids structure were investigated by using ab-initio density functional theory and generalized gradient approximation calculations combined with many-body. All calculations were carried out using Gaussian 09 program. Electronic properties including energy gap, density of state and bond length, as well as Spectroscopic properties of infrared and Raman scattering, force constant, reduce mass and longitudinal optical patterns. The geometrical structure of BeO molecules and wurtzoids nanostructure were studied with the help using Gauss view 05 program. The energy gap of Wurtzoid, wurtzoid2c and triwurtzoid was found to be (6.813, 7.13499 and 7.02669 eV) respectively. Those values agreed with theoretical values for BeO wurtzite (8.57 eV), and compare with the experimental value of BeO bulk (10.6 eV). The Spectroscopic study of IR and Raman scattering, force constant, and reduced mass and longitudinal optical modes as a function of frequencies are agreed with the experimental results.