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Theoretical Study on Zigzag Boron Nitride Nanowires |
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| Authors: | Dr Feng-Yin Li Jia-Qi Zhang Prof Dr Hong-Xing Zhang Prof Dr Jian Wang Prof Dr Ran Jia |
| Institution: | 1. Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 130023 Changchun, P.R. China
Contribution: Conceptualization (lead);2. Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 130023 Changchun, P.R. China Contribution: Visualization (supporting);3. Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 130023 Changchun, P.R. China |
| Abstract: | 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. |
| Keywords: | boron nitride nanowire electronic properties high carrier mobility density functional calculations |