• 文献标题:   Width- and Edge-Dependent Stability, Electronic Structures, and Magnetic Properties of Graphene-Like and Wurtzite ZnS Nanoribbons
  • 文献类型:   Article
  • 作  者:   ZHANG SG, MA J
  • 作者关键词:  
  • 出版物名称:   JOURNAL OF PHYSICAL CHEMISTRY C
  • ISSN:   1932-7447
  • 通讯作者地址:   Nanjing Univ
  • 被引频次:   15
  • DOI:   10.1021/jp110148m
  • 出版年:   2011

▎ 摘  要

First principles methods within the generalized gradient approximation (GGA) and GGA + U were used to investigate the stability and electronic and magnetic properties of graphene-like (terminated with zigzag or armchair edges) and wurtzite ZnS nanoribbons. In the zigzag graphene-like nanoribbons (Z-GNRs), the ferromagnetic and metallic behaviors are independent of the ribbon width. In contrast, the armchair graphene-like nanoribbons (A-GNRs) are nonmagnetic semiconductors. Wurtzite ZnS nanoribbons (W-NRs) exhibit the ferromagnetic and semiconducting features. All of the A-GNRs have direct band gaps, which decrease gradually with the increase of the ribbon width. The majority spin channels in W-NRs gradually changed from the indirect (when the width N-z is within 5-7) to direct band gaps (8 A-GNRs > Z-GNRs. The metal-free metallicity predicted for narrow Z-GNRs may be useful in nanomaterial-based spintronics applications.