electronic and optical characteristics of a ternary alloy: Analysis the properties BSb1-xNx alloy

In this thesis, we carried out a theoretical study of III-V semiconductor alloys in the cubic phase, in particular the ternary alloy BSb¿¿¿N¿ and its binary compound BSb. The main objective was to predict their structural, electronic and optical properties. Calculations were performed with the WIEN2k code using the FP-LAPW method within the framework of density functional theory (DFT). Several approximations of the exchange-correlation potential were employed, such as PBE-GGA, PW-LDA, PBEsol-GGA, WC-GGA and TB-mBJ.The evolution of structural parameters, notably the lattice parameter, compressibility modulus and gap energy, was studied as a function of composition. A deviation from the linearity law was observed. The use of the TB-mBJ approximation improved the description of the band structure, with results close to the experimental data. Optical properties, such as refractive index and dielectric constant, were also determined and showed good agreement with experimental and theoretical results.

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