Theoretical study of physical characterization of ScP and ScAs binary compounds and their ternary alloy ScP1-xAsx: Wien2K code

Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria; N. Meneceur; Y. Megdoud; Institute of Sciences, Centre University of Tipaza, Algeria; R. Meneceur; Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria; A. Boukhari; Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria; Y. Benkrima; Ecole Normale Superieure de Ouargla 30000 Algeria; L. Tairi; Research Center in Industrial Technologies CRTI, P.O. Box 64, Cheraga16014 Algiers Algeria; M. Laouamer; Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria; H. Bouraoui; Faculty of Hydrocarbons, Renewable Energies, Earth and Universe Sciences, Kasdi Merbah – Ouargla University, Ouargla 30000, Algeria

doi:10.15251/djnb.2025.204.1487

journal article·2025-12-15Open access

Theoretical study of physical characterization of ScP and ScAs binary compounds and their ternary alloy ScP1-xAsx: Wien2K code

Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria, N. Meneceur, Y. Megdoud, Institute of Sciences, Centre University of Tipaza, Algeria, R. Meneceur, Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria, A. Boukhari, Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria, Y. Benkrima, Ecole Normale Superieure de Ouargla 30000 Algeria, L. Tairi, Research Center in Industrial Technologies CRTI, P.O. Box 64, Cheraga16014 Algiers Algeria, M. Laouamer, Unit for the Development of Renewable Energies in Arid Zones (UDERZA), El Oued University, Algeria, H. Bouraoui, Faculty of Hydrocarbons, Renewable Energies, Earth and Universe Sciences, Kasdi Merbah – Ouargla University, Ouargla 30000, Algeria

Digest Journal of Nanomaterials and Biostructures· Volume 20· Issue 4

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Source abstract

Abstract

The study investigates the ternary alloy (ScP1-xAsx) and delves into its structural, electronic, and optical characteristics across various compositions. Employing density functional theory (DFT) calculations utilizing the FP-LAPW+lo method within the WIEN2k computational package, the researchers initially focus on the alloy's phase stability. Results reveal that the alloy maintains stability within a NaCl crystal structure across all compositions examined. Furthermore. The findings suggest promising absorption coefficients and optical bandgaps, indicating the potential suitability of the alloy for optoelectronic device applications. This implies that the (ScP1-xAsx) ternary alloy could hold promise in the development of various optoelectronic devices, leveraging its structural and optical properties for enhanced performance in relevant applications.

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Research context

Metals & alloys Electronic materials

OpenAlex topics: Heusler alloys: electronic and magnetic properties · Thermal Expansion and Ionic Conductivity · Boron and Carbon Nanomaterials Research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

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