Effect of temperature on electronic structure of silicon using a large unit cell within intermediate neglect of differential overlap (INDO)‎

Abstract EN

A large unit cell (LUC) formalism of eight atoms within intermediate neglect of differential overlap (CNDO) is used to study some properties of Silicon crystal and to investigate the effect of temperature on these properties due to the changes in coulomb energies.

Cohesive energy, direct band gap, valance band width, conduction band width and hybridized orbitals of the crystal are obtained from the band structure calculations.

X-ray scattering factor are also calculated.

The energy gap and valance band decrease with increase of temperature, this cause increasing in conduction band width.

All the aforementioned properties are obtained by selecting empirical parameter sets for LUC-INDO model.