期刊
PHYSICAL REVIEW B
卷 83, 期 16, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.165423
关键词
-
资金
- Swedish National Graduate School in Materials Science (NFSM)
- Swedish Research Council (VR)
- Swedish National Infrastructure for Computing (SNIC)
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer formation. The calculated binding separation (distance between center-of-mass planes) and binding energy are 4.5 -5.0 angstrom (4.5 - 4.8 angstrom) and 75 - 102 meV/cell (93 - 127 meV/cell) in the bilayer (bulk), depending on the choice of vdW-DF version. We obtain the corresponding band diagrams using calculations in the ordinary generalized gradient approximation for the geometries specified by our vdW-DF results, so probing the indirect effect of vdW forces on electron behavior. We find significant band-gap modifications by up to -1.2 eV (+ 4.0 eV) in various regions of the Brillouin zone, produced by the bilayer (bulk) formation.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据