V3: Structure and vibrations from density functional theory, Franck–Condon factors, and the pulsed-field ionization zero-electron-kinetic energy spectrum

2001 ◽  
Vol 114 (9) ◽  
pp. 4036-4044 ◽  
Author(s):  
Patrizia Calaminici ◽  
Andreas M. Köster ◽  
Tucker Carrington ◽  
Pierre–Nicholas Roy ◽  
Nino Russo ◽  
...  
Keyword(s):  
Density Functional Theory ◽  
Energy Spectrum ◽  
Kinetic Energy ◽  
Density Functional ◽  
Field Ionization ◽  
Functional Theory ◽  
Kinetic Energy Spectrum ◽  
Pulsed Field Ionization ◽  
Condon Factors ◽  
Franck Condon

The Interaction between Graphene and the SiC Substrate: Ab Initio Calculations for Polar and Nonpolar Surfaces

2016 ◽  
Vol 858 ◽  
pp. 1125-1128
Author(s):  
Ioannis Deretzis ◽  
Filippo Giannazzo ◽  
Antonino La Magna
Keyword(s):  
Density Functional Theory ◽  
Energy Spectrum ◽  
Density Functional ◽  
Low Energy ◽  
Electrical Characteristics ◽  
Functional Theory ◽  
The Density Functional Theory ◽  
Structural And Electronic Properties ◽  
Exclusive Property

Notwithstanding the graphitization of SiC under high thermal treatment can take place for all SiC surfaces, the quality of the resulting graphene as well as its structural and electrical characteristics strongly depend on the SiC face where growth has taken place. In this paper we use the density functional theory to analyze the structural and electronic properties of epitaxial graphene grown on three different SiC planes. Calculations are presented for the (6√3×6√3)R30°-reconstructed SiC(0001) surface (Si face) as well as the nonpolar SiC(11-20) and SiC(1-100) planes. We argue that the formation of a strongly-bound interface buffer layer is an exclusive property of the SiC(0001) surface. Moreover, our results indicate that nonpolar planes give rise to graphene with a nearly ideal low-energy spectrum.

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