N-Doped Zigzag Graphene Nanoribbons on Si(001): a First-Principles Calculation*Supported by the National Natural Science Foundation of China under Grant No 11204296, and the National Basic Research Program of China under Grant No 2013CB933304. (July 2015)

• Record Type: Journal Article
• Authors: Li, Jing; Yang, Shen-Yuan; Li, Shu-Shen
• Is Part Of: Chinese physics letters. Volume 32:Number 7(2015:Jul.)
• Page Start: 408
• Publication Date: 2015-07
• Subjects: Physics -- Periodicals; Electronic journals; 530.05
• DOI: 10.1088/0256-307X/32/7/077102
• Languages: English
• ISSNs: 0256-307X

Abstract

<abstract> <title> <x content-type="archive" xml:space="preserve">Abstract</x> </title> <p>The structural and electronic properties of N-doped zigzag graphene nanoribbons (N-ZGNRs) adsorbed on Si(001) substrates are investigated with first-principles density functional calculations. Compared with the free-standing N-ZGNRs, the energy difference between the substitutional doping at the edge and the inner sites is significantly decreased on the Si substrate. The distribution of the extra charge induced by the N substitutional dopant keeps the Friedel oscillation feature, and is a main effect that influences the C–Si bonding strength. When N is doped in regions with high C–Si bond densities, the strain induced by the dopant also plays an important role in determining the C–Si bonding interactions. Similar to the undoped case, the strong N-ZGNR/Si interaction destroys the antiferromagnetic coupling of the edge states in N-ZGNR, leading to a non-magnetic ground state for the N-ZGNR/Si heterostructures.</p> </abstract>