Charge neutrality level and electronic properties of GaSe under pressure

Abstract

Calculations of lattice parameters and electron band spectra of GaSe have been carried out from the first principles. The dependence of these parameters on hydrostatic compression as high as 5 GPa and on homogeneous biaxial tensile and compressive stresses (from −3 to 3 GPa) in the basal plane of the unit cell is considered. The calculations adequately reproduce the experimental features of the major interband transitions in GaSe under a hydrostatic pressure and, in the absence of experimental data, predict the dependence of structural and electronic properties of GaSe under the effect of a biaxial stress. On the basis of calculated band spectra, the energy position of the local charge neutrality level CNL, E v + 0.8 eV, has been determined and electronic properties of the as-grown material and energy diagrams for interphase boundaries in GaSe have been analyzed.