Work Functions of Boron Nitride Nanoribbons: First-Principles Study

Authors: He, Chaoyu; Yu, Zhizhou; Sun, L. Z.; Zhong, J. X.

Source: Journal of Computational and Theoretical Nanoscience, Volume 9, Number 1, January 2012 , pp. 16-22(7)

Publisher: American Scientific Publishers

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Abstract:

Using first-principles method, we study the work functions and effective work functions of boron nitride nanoribbons (BNNRs) with and without hydrogen decoration. Zigzag BNNRs (ZBNNRs) are typical non-symmetric systems and their work functions and effective work functions are difficult to be determined based on the supercell method due to the gradient potential distribution in the vacuum region. Dipole and potential correction (DPC) are adopted in our present work. By using DPC, we first show that when the tips of SWBNNT(8, 0) (also typical non-symmetric system) are terminated by hydrogen, the work function decreases at the N tip but increases at the B tip. The work functions and effective work functions of the BNNRs with different hydrogen decoration are calculated using the same mehod. We find that the N edge of the full-hydrogen adsorbed ZBNNR (FH-ZBNNR) is a promising field emission candidate due to its low work functions and effective work functions.

Keywords: BORON NITRIDE NANORIBBONS; FIRST-PRINCIPLES; POLARIZATION FIELD; WORK FUNCTION

Document Type: Research Article

DOI: http://dx.doi.org/10.1166/jctn.2012.1990

Publication date: January 1, 2012

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  • Journal of Computational and Theoretical Nanoscience is an international peer-reviewed journal with a wide-ranging coverage, consolidates research activities in all aspects of computational and theoretical nanoscience into a single reference source. This journal offers scientists and engineers peer-reviewed research papers in all aspects of computational and theoretical nanoscience and nanotechnology in chemistry, physics, materials science, engineering and biology to publish original full papers and timely state-of-the-art reviews and short communications encompassing the fundamental and applied research.
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