Origin of the half-metallic properties of graphitic carbon nitride in   bulk and confined forms

doi:10.1039/c3tc30371c

CORC > 北京大学 > 信息科学技术学院

	Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms
	Li, Yang ; Sanvito, Stefano ; Hou, Shimin
刊名	journal of materials chemistry c
	2013
关键词	GRAPHENE NANORIBBONS FERROMAGNETS
DOI	10.1039/c3tc30371c
英文摘要	The electronic and magnetic properties of graphitic carbon nitride (g-C4N3) in both its bulk and confined form are investigated by using density functional theory. Our calculations show that the 2p(z) orbital of the carbon atoms connecting the sym-triazine structure units plays a decisive role in the half-metallic character of these materials. In the bulk two-dimensional (2D) case, the 2p(z) orbital of the connecting carbon atom couples weakly with the frontier molecular orbitals of the sym-triazine ring due to symmetry mismatch and a large energy separation. As a consequence a narrow energy band is formed near the Fermi level. This spin splits in virtue of the Stoner criterion and thereby gives rise to spin polarization in the (1 x 1) primitive cell. Such a magnetic state is not destroyed by a (2 x 2) reconstruction, which further enhances the half-metallic character of the 2D g-C4N3 sheet. When the dimension is reduced, size and edge effects become dominant. Both zigzag and armchair one-dimensional g-C4N3 nanoribbons with H-terminated edges preserve the half-metallicity, at least down to a critical ribbon width. Furthermore, the electronic and magnetic properties of these g-C4N3 nanoribbons can be tuned by controlling the pi-type coupling between the passivating functional groups and the 2p(z) orbital of the connecting carbon atoms at the ribbon edges, demonstrating that g-C4N3 may be an interesting material platform for applications in future spintronic devices.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000319360700004&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Materials Science, Multidisciplinary; Physics, Applied; SCI(E); EI; 4; ARTICLE; 23; 3655-3660; 1
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/152374]
专题	信息科学技术学院
推荐引用方式 GB/T 7714	Li, Yang,Sanvito, Stefano,Hou, Shimin. Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms[J]. journal of materials chemistry c,2013.
APA	Li, Yang,Sanvito, Stefano,&Hou, Shimin.(2013).Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms.journal of materials chemistry c.
MLA	Li, Yang,et al."Origin of the half-metallic properties of graphitic carbon nitride in bulk and confined forms".journal of materials chemistry c (2013).