期刊
CHEMISTRY OF MATERIALS
卷 12, 期 7, 页码 1847-1852出版社
AMER CHEMICAL SOC
DOI: 10.1021/cm0010102
关键词
-
The binary sub-nitrides M2N (M = Ca and Sr) have the anti-CdCl2 layered structure. First-principles calculations show that these sub-nitrides are best described as ionic compounds with one electron in the van der Waals gap between the calcium (strontium) layers. The nitrogen 2p states show rather localized character with a bandwidth of about 2 eV. The compounds have a quasi-two-dimensional electronic structure with a cylindrical Fermi surface perpendicular to the layer direction. Calculations also show that the surface M2N slab has density of N 2s, 2p states shifted toward to a lower energy (about 1 eV) with respect to the bulk. These layered compounds may have an application as cathode material for polymer LED devices.
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