Regulating the electronic structure of two-dimensional boron arsenide via deep elastic strain: A first-principles study

¹ School of Microelectronics, Jiangsu Vocational College of Information Technology - No. 1 Qian'ou Road, Wuxi, 214153, Jiangsu, China
² State Key Laboratory of Functional Crystals and Devices, Shanghai Institute of Ceramics, Chinese Academy of Sciences - Shanghai 201899, China

Received: 21 November 2025
Accepted: 19 January 2026

Abstract

Two-dimensional boron arsenide (2D-BAs) represents an emerging III–V semiconductor with substantial potential for high-frequency electronic and optoelectronic applications. However, its physical properties under applied strains remain largely unexplored. Employing first-principles calculations, we systematically investigate the mechanical strength of 2D-BAs and the influence of uniaxial tensile strain on its electronic band structure. Our findings reveal significant anisotropy in the band gap response: it decreases monotonically along the zigzag direction, while along the armchair direction, it first increases to a maximum of 1.46 eV at 7% strain before declining. Furthermore, a direct-to-indirect band-gap transition occurs at critical strains of 9% (zigzag) and 14% (armchair). This work demonstrates that strain engineering serves as an effective strategy for tuning the electronic properties of 2D-BAs.