Study the effect of size variation and stability on the electronic and spectroscopic properties of BN wurtzoids- diamantane nanostructure via density functional theory

Abstract

Electronic and spectroscopic properties of BN derivatives are investigated as a function of the size variation. Energy gap, density of bond are all electronic properties. Similarly, spectroscopic properties such as Raman spectra and IR spectra, force constant and Reduced mass. Our findings compared against experimental measurements, specifically the longitudinal optical modes (comparable). The energy gaps have been calculated for several BN nanostructures including Cyclohexane, Wurtzoid, Wurtzoid2c and Tri-Wurtzoids as follows (1.95, 5.34, 4.74, 3.42, 5.69 eV). These energy gaps are comparable to the measured gap of BN bulk (6.4 eV). The spectroscopic properties are agreed well with the experimental values. This study has also investigated the theoretical transition structures of BN derivatives.