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Designing a novel family of 2D B12X2 (X = N, P, As) based on B12 superatoms for optoelectronic application
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PRE
AI
古
M
J
H
G
Z
J
DOI：10.1016/j.mssp.2026.110653.png)
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Abstract
En 中文
Among two-dimensional (2D) materials, boron-based materials have garnered significant attention due to their unique electronic structures, multi-center bonding characteristics, and structural tunability, showcasing immense development potential. In this study, based on first-principles calculations, we successfully designed six highly stable 2D borides by cleaving bulk B12X2 (X = N, P, As) crystals along different crystal planes. These include three hexagonal phases (h-B12X2) and three orthorhombic phases (o-B12X2). Electronic structure calculations revealed that, except for o-B12N2, the other five are narrow-bandgap semiconductors with bandgap ranging from 0.995 to 1.423 eV. Calculations of carrier mobility demonstrated that these materials exhibit excellent electron mobility, with o-B12P2 achieving an exceptionally high electron mobility of 6.9 × 104 cm2V−1s−1. Notably, o-B12N2 simultaneously exhibits axial negative Poisson's ratio characteristics (−0.025/-0.045), Dirac semimetallic properties (with a Fermi velocity as high as 2.149 × 105 m/s), and a high infrared light absorption coefficient (∼20%). This study not only confirms that 2D B12X2 are promising candidates for high-performance 2D optoelectronic materials but also provides theoretical support and a design paradigm for research on similar 2D borides.
Keywords:
2D borides
first-principles calculations
narrow-bandgap semiconductors
electron mobility
optoelectronic applications
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