Work Functions of Boron Nitride Nanoribbons: First-Principles Study

被引：25

作者：

He, Chaoyu ^{[1
]}

Yu, Zhizhou ^{[1
]}

Sun, L. Z. ^{[1
]}

Zhong, J. X. ^{[1
]}

机构：

[1] Xiangtan Univ, Inst Quantum Engn & Micronano Energy Technol, Xiangtan 411105, Peoples R China

来源：

JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE | 2012年 / 9卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Boron Nitride Nanoribbons; Work Function; Polarization Field; First-Principles; INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; CARBON NANOTUBES; FIELD-EMISSION; TRANSITION; EFFICIENCY; METALS; EDGES;

D O I：

10.1166/jctn.2012.1990

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：16 / 22

页数：7

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