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Theoretical Study on Zigzag Boron Nitride Nanowires.

Feng-Yin Li1, Jia-Qi Zhang1, Hong-Xing Zhang1

  • 1Institute of Theoretical Chemistry, College of Chemistry, Jilin University, 130023, Changchun, P.R. China.

Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry
|February 9, 2023
PubMed
Summary

Two novel boron nitride nanowires (BNnws), a-BNnw and d-BNnw, exhibit semiconducting properties and tunable band gaps. The a-BNnw shows exceptional carrier mobility, indicating potential for advanced electronic applications.

Keywords:
boron nitridedensity functional calculationselectronic propertieshigh carrier mobilitynanowire

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Area of Science:

  • Materials Science
  • Condensed Matter Physics
  • Computational Chemistry

Background:

  • Boron nitride nanomaterials are explored for their unique electronic and thermal properties.
  • Understanding the structure-property relationships of novel boron nitride polymorphs is crucial for technological advancement.

Purpose of the Study:

  • To propose and investigate two new types of boron nitride nanowires (BNnws): a-BNnw and d-BNnw.
  • To evaluate their structural stability, electronic properties, and potential for applications in semiconductor devices.

Main Methods:

  • First-principles simulations were employed to design and analyze the BNnws.
  • Energetics, lattice dynamics, and thermodynamic stability were assessed.
  • Electronic band structures and projected density of states (DOS) were calculated using the HSE06 functional.

Main Results:

  • Two stable BNnws, a-BNnw (azo B-N bonds) and d-BNnw (diboron B-B bonds), were proposed.
  • Both are wide-band-gap semiconductors (3.256 eV for a-BNnw, 4.631 eV for d-BNnw).
  • Band edges composed of different atomic species facilitate exciton separation; band gaps are tunable via strain.
  • a-BNnw exhibits very high carrier mobilities (0.44×10^4 cm^2 V^-1 s^-1).

Conclusions:

  • The proposed a-BNnw and d-BNnw are structurally stable and possess tunable semiconducting properties.
  • Their unique electronic structures suggest potential for optoelectronic applications.
  • The high carrier mobility of a-BNnw makes it a promising candidate for high-performance electronic devices.