Bulk and Surface Electronic Structure of the Layered Sub-Nitrides Ca2N and Sr2N

C.M. Fang, G.A. Wijs, de, R.A. Groot, de, H.T.J.M. Hintzen, G. With, de

Research output: Contribution to journalArticleAcademicpeer-review

22 Citations (Scopus)

Abstract

The binary sub-nitrides Ca2N and Sr2N have an anti-CdCl2 layered structure and first-principles calcns. show that these sub-nitrides are best described as ionic compds. 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 compds. have a quasi-two-dimensional electronic structure with a cylindrical Fermi surface perpendicular to the layer direction. The surface nitride slab has d. of N 2s, 2p states shifted toward to a lower energy (about 1 eV) with respect to the bulk. These layered compds. may have an application as cathode material for polymer LED devices. [on SciFinder (R)]
Original languageEnglish
Pages (from-to)1847-1852
JournalChemistry of Materials
Volume12
Issue number7
DOIs
Publication statusPublished - 2000

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