Intrinsic structural and electronic properties of the Buffer Layer on Silicon Carbide unraveled by Density Functional Theory

Scientific Reports
Tommaso Cavallucci, Valentina Tozzini

Abstract

The buffer carbon layer obtained in the first instance by evaporation of Si from the Si-rich surfaces of silicon carbide (SiC) is often studied only as the intermediate to the synthesis of SiC supported graphene. In this work, we explore its intrinsic potentialities, addressing its structural and electronic properties by means of Density Functional Theory. While the system of corrugation crests organized in a honeycomb super-lattice of nano-metric side returned by calculations is compatible with atomic microscopy observations, our work reveals some possible alternative symmetries, which might coexist in the same sample. The electronic structure analysis reveals the presence of an electronic gap of ~0.7 eV. In-gap states are present, localized over the crests, while near-gap states reveal very different structure and space localization, being either bonding states or outward pointing p orbitals and unsaturated Si dangling bonds. On one hand, the presence of these interface states was correlated with the n-doping of the monolayer graphene subsequently grown on the buffer. On the other hand, the correlation between their chemical character and their space localization is likely to produce a differential reactivity towards specific...Continue Reading

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Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
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Citations

May 9, 2019·Nanotechnology·Pritam DasShyamal Chatterjee
Jul 4, 2019·Journal of Physics. Condensed Matter : an Institute of Physics Journal·C Pereyra Huelmo, Pablo A Denis
Jan 18, 2020·Molecules : a Journal of Synthetic Chemistry and Natural Product Chemistry·Luca Bellucci, Valentina Tozzini
Jul 9, 2020·Physical Chemistry Chemical Physics : PCCP·C Pereyra HuelmoPablo A Denis

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Methods Mentioned

BETA
Scanning Tunneling Microscopy
atomic
AFM

Software Mentioned

QFSMG
LUMO
Quantum ESPRESSO

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