Tailoring the optoelectronic properties of BBi alloys: a computational study of BBi1-xPx and BBi1-xAsx
Year: 2025
Type: article
Abstract: This study conducted on BBi, BP, and BAs, along with their ternary alloys BBi1−x Px and BBi1-xAsx, utilizes the density functional theory. This method is chosen for its ability to accurately assess the fundamental properties of materials. Particularly, the analysis incorporates the (mBJ) Method and the WC-GGA Approximation for correlation potential [37]. Throughout the investigation, the zinc blende phase consistently emerges as the most stable structure. This finding underscores the stability and prevalence of this crystal structure across the studied alloys. The structural parameters exhibit a subtle deviation from linear Vegard’s law. Ground state parameters for these materials are found to be in close with both existing theoretical predictions and experimental observations. This agreement ascertains the accuracy of the computational approach used in this study. The study also systematically calculates and analyzes optical properties concerning incident photon energy, and provides insights into how these materials interact with light, which is essential for various applications ranging from optoelectronics to photovoltaics.
Authors: R. Meneceur, A. Boukhari, Y. Megdoud, L. Tairi, Y. Benkrima, Ecole Normale Superieure de Ouargla 30000 Algeria
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $323
OpenAlex ID: W4406822309