Open AccessElectronic structure of zigzag graphene nanoribbin terminated by hydroxyl
Author(s) -
Qiang Tao,
Hu Xiao-Ying,
Pinwen Zhu
Publication year - 2011
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.60.097301
Subject(s) - zigzag , materials science , graphene , electric field , density functional theory , electronic structure , band gap , enhanced data rates for gsm evolution , graphene nanoribbons , condensed matter physics , nanotechnology , computational chemistry , optoelectronics , physics , chemistry , telecommunications , computer science , geometry , mathematics , quantum mechanics
Using the density-functional theory, the structural stability and the effect of in-plane electric field on the electronic structure of zigzag graphene nanoribbin (OH-ZGNR), which is terminated by hydroxyl, are explored. It is found that hydroxyl bonding on the ZGNR edge is much more stable than H-terminated ZGNR(H-ZGNRs). The ground state of the ZGNR is spin-polarized with a narrow energy gap. Furthermore, transition from semiconducting to metallic phase in ZGNR can be achieved if a proper in-plane electric field is applied across the edges OH-ZGNR.