Pressure dependence of electronic and optical properties of Zinc-blende GaN, BN and their B_0.25Ga_0.75N alloy

Rabah Riane (1) , A. Zaoui (1) , Samir F. Matar (2) , A. Abdiche (3)

1 Modelling and Simulation in Materials Science Laboratory
2 ICMCB - Institut de Chimie de la Matière Condensée de Bordeaux
3 Applied Physical Research Laboratory

First principles calculations are used to investigate the effect of hydrostatic pressure on the electronic and optical properties of zinc blende GaN, BN compounds and their B_0.25Ga_0.75N alloy. We have applied the augmented plane-wave method with the local density approximation to the density functional theory. The refractive index and its variation with hydrostatic pressure are well described. Index of refraction and its pressure derivative and both imaginary and real parts of the dielectric function are identified in the photon energy range up to 40 eV. Resulting pressure coefficients of the main gap and of the refractive index are found in good agreement with experimental data.

Mots clés: DFT; FP-LAPW; Wide gap semiconductors; Dielectric function; Refractive index; Hydrostatic pressure

Domaines: Matériaux

Rabah Riane, A. Zaoui, Samir F. Matar, A. Abdiche. Pressure dependence of electronic and optical properties of Zinc-blende GaN, BN and their B_0.25Ga_0.75N alloy. Physica B: Condensed Matter, 2010, 405 (3), pp.985-989. ⟨10.1016/j.physb.2009.10.038⟩. ⟨hal-00459847⟩