We use ab initio density-functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We find that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by forming a wavy structure consisting of free-standing conductive ridges that are connected by ribbon-shaped regions of graphene, which bond covalently to the substrate. We perform quantum transport calculations for different geometries to study changes in the transport properties of graphene introduced by the wavy structure and bonding to the Si substrate. Our results suggest that wavy graphene combines high mobility along the ridges with efficient carrier injection into Si in the contact regions. © 2013 American Physical Society

Tayran, C., Zhu, Z., Baldoni, M., Selli, D., Seifert, G., Tománek, D. (2013). Optimizing electronic structure and quantum transport at the graphene-Si(111) Interface: An ab initio density-functional study. PHYSICAL REVIEW LETTERS, 110(17) [10.1103/PhysRevLett.110.176805].

Optimizing electronic structure and quantum transport at the graphene-Si(111) Interface: An ab initio density-functional study

SELLI, DANIELE;
2013

Abstract

We use ab initio density-functional calculations to determine the interaction of a graphene monolayer with the Si(111) surface. We find that graphene forms strong bonds to the bare substrate and accommodates the 12% lattice mismatch by forming a wavy structure consisting of free-standing conductive ridges that are connected by ribbon-shaped regions of graphene, which bond covalently to the substrate. We perform quantum transport calculations for different geometries to study changes in the transport properties of graphene introduced by the wavy structure and bonding to the Si substrate. Our results suggest that wavy graphene combines high mobility along the ridges with efficient carrier injection into Si in the contact regions. © 2013 American Physical Society
Articolo in rivista - Articolo scientifico
Carrier injection; Contact regions; Density-functional calculations; Density-functional study; Different geometry; High mobility; Quantum transport; Wavy structures; Calculations; Carrier mobility; Electronic structure; Monolayers; Quantum electronics; Silicon; Transport properties; Graphene
English
2013
110
17
176805
none
Tayran, C., Zhu, Z., Baldoni, M., Selli, D., Seifert, G., Tománek, D. (2013). Optimizing electronic structure and quantum transport at the graphene-Si(111) Interface: An ab initio density-functional study. PHYSICAL REVIEW LETTERS, 110(17) [10.1103/PhysRevLett.110.176805].
File in questo prodotto:
Non ci sono file associati a questo prodotto.

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/119969
Citazioni
  • Scopus 23
  • ???jsp.display-item.citation.isi??? 28
Social impact