First-principles exploration of electronic, optical and magnetic features of Nb-doped BeTe for spintronic and optoelectronic devices

• Published in: Physica. B, Condensed matter Condensed matter, 2025-01, Vol.696, p.416631, Article 416631
• Main Authors: Afzal, Fatima, Saleem, Sanam, Aldaghfag, Shatha A., Yaseen, Muhammad, Ishfaq, Mudassir, Zahid, Muhammad, Noreen, Saima
• Format: Article
• Language: English
• Subjects: DFT; DMS; Half metallic ferromagnetism; Optoelectronic; Spintronics
• ISSN: 0921-4526
• DOI: 10.1016/j.physb.2024.416631

Herein, the magneto-electronic and optical features of Nb-doped Beryllium telluride (Be1−xNbxTe) have been computed using first-principles calculations. In electronic characteristics, the spin-polarized band dispersions and density of states explicate the half-metallic ferromagnetism at 6.25 % and 12.5 % doping concentration while metallic nature at 25 % doping. The total magnetic moments are recorded as 1.0, 2.0 and 4.0 μB for Be0.9375Nb0.0625Te, Be0.875Nb0.125Te and Be0.75Nb0.25Te, correspondingly. A tiny localized moment is generated at Be and Te site owing to TM-d with p-d hybridization. Optical parameters including refractive index n(ω), absorption coefficient α(ω), dielectric function ε(ω), optical conductivity σ(ω), extinction coefficient k(ω), and reflectivity R(ω) have been investigated. Be1−xNbxTe alloy has maximum value of α(ω) and minimum value of R(ω) within visible to UV zone. Overall outcomes imply that Be1−xNbxTe alloys seem to be the potential candidates for spintronics and optoelectronic devices.