Half-metallicity in hybrid BCN nanoribbons

被引：136

作者：

Kan, Er-Jun ^{[1
]}

Wu, Xiaojun ^{[2
,3
]}

Li, Zhenyu ^{[1
]}

Zeng, X. C. ^{[2
,3
]}

Yang, Jinlong ^{[1
]}

Hou, J. G. ^{[1
]}

机构：

[1] Univ Sci & Technol China, Hefei Natl Lab Phys Sci Microscale, Hefei 230026, Anhui, Peoples R China

[2] Univ Nebraska, Dept Chem, Lincoln, NE 68588 USA

[3] Univ Nebraska, Nebraska Ctr Mat & Nanosci, Lincoln, NE 68588 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2008年 / 129卷 / 08期

关键词：

D O I：

10.1063/1.2971187

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The established chemical synthetic strategy toward graphene nanoribbons has greatly prompted and justified the research of theoretical designs of novel materials based on graphene. In this paper, we report the novel half-metallicity in C and BN hybrid zigzag nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap. By performing first-principles electronic-structure calculations, we find this unexpected half-metallicity in the hybrid nanostructures stems from a competition between the charge and spin polarizations, as well as from the pi orbital hybridization between C and BN. Molecular dynamics simulations indicate that the hybrid nanoribbons are stable. Our results point out a possibility of making spintronic devices solely based on nanoribbons and a new way of fabricating metal-free half metals. (C) 2008 American Institute of Physics.

引用

页数：5

共 37 条

[1] Electronic structure and stability of semiconducting graphene nanoribbons [J].