On the Structural, Electric and Optic Properties of B1-xAlxN Alloys Using Ab Initio Calculation

In this study, electronic, optical, elastic, dynamical and structural properties of B1-xAlxN structure are investigated. During this investigation, density functional theory (DFT) in CASTEP code, local density approximation (LDA) and generalized gradient approximation (GGA) are employed. B/G ratio, Bulk module (B), Scherar module (G), Poisson’s ratio (), Kelinman parameters (), Cauchy pressure (P) and compressibility are gained by using elastic constants for the mentioned structure. B1-xAlxN structure showed epitaxial semiconductor behaviour with well crystallitelized and brittle characteristics. It also showed cubic structure behaviour for 0.25 and 0.75 Al content and tetragonal structure for 0.50 Al content. With increasing Al ratio, band gap values showed decreasing behaviour as 4.06, 3.56 and 3.34 eV respectively. It is noticed that compressibility is affected by increasing Al contents. It is also found out that real part of refraction constant (RPRF) is in accordance with real part of Dielectric function (RPDF). Peak center of losing function is gained as 27.75 eV for %25 Al content. This value corresponds with maximum Plasmon frequency.