N-Doped Zigzag Graphene Nanoribbons on Si(001): a First-Principles Calculation

N-Doped Zigzag Graphene Nanoribbons on Si(001): a First-Principles Calculation

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 edg...

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Veröffentlicht in:Chinese physics letters 2015-07, Vol.32 (7), p.77102-1-077102-4
Hauptverfasser: Li, Jing, Yang, Shen-Yuan, Li, Shu-Shen
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Sprache:eng
Schlagworte:
Bonding
Coupling
Density
Dopants
Graphene
Mathematical analysis
Nanostructure
Silicon
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Yang, Shen-Yuan
Li, Shu-Shen
description 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 CSi bonding strength. When N is doped in regions with high CSi bond densities, the strain induced by the dopant also plays an important role in determining the CSi 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.
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subjects Bonding
Coupling
Density
Dopants
Graphene
Mathematical analysis
Nanostructure
Silicon
title N-Doped Zigzag Graphene Nanoribbons on Si(001): a First-Principles Calculation
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