Band structures and direct-to-indirect bandgap transitions in BAlN and BGaN alloys: a first principle study

2020/05/17 by Che‐Hao Liao, Liao, Che-Hao, Feras AlQatari +3
Engineering · Physics and Astronomy · #Applied Physics (physics.app-ph) #FOS: Physical sciences #GaN-based semiconductor devices and materials #Metal and Thin Film Mechanics #Semiconductor materials and devices

paper · pdf · doi:10.48550/arxiv.2005.08274

openalex publication_date 2020/05/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

In this work, the energy band structures of BGaN and BAlN alloys are systematically studied through first-principles calculation using HSE hybrid density functional theory by MedeA-VASP. Direct-indirect bandgap transition of BGaN alloys at B content around 44% and that of BAlN alloys at B content about 24% have been identified. The variation of electron and hole effective masses of both materials at different B compositions have also been demonstrated. A large change in hole effective masses of BGaN and BAlN alloys from B=0% to 25% has been observed. Finally, a picture of energy bandgap versus lattice constant of III-nitride family with boron is shown.

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