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ÉDITIONS UNIVERSITAIRES EUROPÉENNES Caractéristiques électroniques et optiques d’un alliage ternaire: Analyse des propriétés électroniques et optiques de l’alliage ternaire BSb1-xNx

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Description

Dans cette thèse, nous avons réalisé une étude théorique des alliages semi-conducteurs III-V en phase cubique, notamment l’alliage ternaire BSb₁₋ₓNₓ et son composé binaire BSb. L’objectif principal était de prédire leurs propriétés structurales, électroniques et optiques. Les calculs ont été effectués à l’aide du code WIEN2k en utilisant la méthode FP-LAPW dans le cadre de la théorie de la fonctionnelle de la densité (DFT). Plusieurs approximations du potentiel d’échange-corrélation ont été employées, telles que PBE-GGA, PW-LDA, PBEsol-GGA, WC-GGA ainsi que TB-mBJ.L’évolution des paramètres structuraux, notamment le paramètre de maille, le module de compressibilité et l’énergie de gap, a été étudiée en fonction de la composition. Une déviation par rapport à la loi de linéarité a été observée. L’utilisation de l’approximation TB-mBJ a permis d’améliorer la description de la structure de bande, avec des résultats proches des données expérimentales. Les propriétés optiques, telles que l’indice de réfraction et la constante diélectrique, ont également été déterminées et ont montré un bon accord avec les résultats expérimentaux et théoriques.

Product Specifications

Format
paperback
Domain
Amazon UK
Release Date
17 February 2026
Listed Since
08 March 2026

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