Structural and electronic properties of the fully hydrogenated boron nitride sheets and nanoribbons: Insight from first-principles calculations

摘要：

The first-principles calculations have been used to determine structures, stabilities, and electronic properties of the completely hydrogenated boron nitride sheets and nanoribbons. Carculations show that these hydrogenated boron nitride systems have favorable formation energies and they still maintain a hexagonal network structure during full geometry relaxation. The hydrogenated zigzag boron nitride nanoribbons with various widths generally have ferromagnetic metallicity in their ground states, while the hydrogenated armchair boron nitride nanoribbons behave as nonmagnetic semiconductors with the wide direct band gaps. Predicted electronic properties of these hydrogenated boron nitride sheets and nanoribbons show remarkable size and structural dependences.

作者: Shaobin Tang Zexing Cao

作者单位: Department of Chemistry, State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 360015, China

会议类型: 国际会议

会议名称: The 5th International Conference of Molecular Simulations and Applied Informatics Technologies(第五届国际分子模拟与信息技术应用学术会议 ICMS&I)

会议地点: 武汉

会议语种:英文

页码: 39-44

在线出版日期: 2010-09-01（万方平台首次上网日期，不代表论文的发表时间）