Theoretical Study on Zigzag Boron Nitride Nanowires

• Published in: Chemphyschem 2023-05, Vol.24 (10), p.e202200813-n/a
• Main Authors: Li, Feng‐Yin, Zhang, Jia‐Qi, Zhang, Hong‐Xing, Wang, Jian, Jia, Ran
• Format: Article
• Language: English
• Subjects: Boron nitride; Current carriers; density functional calculations; electronic properties; Energy gap; Excitons; high carrier mobility; Holes (electron deficiencies); nanowire; Nanowires; Structural stability
• ISSN: 1439-4235; 1439-7641
• DOI: 10.1002/cphc.202200813

In this work, two kinds of BN‐nanowires (BNnws): a‐BNnw and d‐BNnw, respectively composed of azo (N−N) and diboron (B−B) bonds, are proposed with the aid of the first‐principles simulations. Their structural stabilities are carefully verified from the energetics, lattice dynamics, and thermodynamic perspectives. Similar to the other common boron nitride polymorph, the a‐BNnw and d‐BNnw are semiconductors with relatively wide band gaps of 3.256 and 4.631 eV at the HSE06 level, respectively. The corresponding projected DOS patterns point out that their band edges are composed of different atomic species, which can help with the separation of their excitons. The band gaps can be manipulated monotonically by axial strains within the elastic ranges. The major charge carriers are electron holes. Significantly, a‐BNnw possesses very high carrier mobilities around 0.44×104 cm2 V−1 s−1. One‐dimensional boron nitride nanowires composed of B−B and N−N bonds are predicted via density functional calculations. The band gaps vary between 1.8 and 3.5 eV under strains, which covers the entire visible light region. Together with high mechanical strengths and charge carrier mobilities, these nanowires can have potential applications in solar cells.