TY - JOUR
T1 - Diverse Properties of Carbon-Substituted Silicenes
AU - Pham, Hai Duong
AU - Lin, Shih Yang
AU - Gumbs, Godfrey
AU - Khanh, Nguyen Duy
AU - Lin, Ming Fa
N1 - Funding Information:
This work was financially supported by the Hierarchical Green-Energy Materials (Hi-GEM) Research Center, from The Featured Areas Research Center Program within the framework of the Higher Education Sprout Project by the Ministry of Education (MOE) and the Ministry of Science and Technology (MOST 108-3017-F-006 -003) in Taiwan.
Publisher Copyright:
© Copyright © 2020 Pham, Lin, Gumbs, Khanh and Lin.
PY - 2020/12/16
Y1 - 2020/12/16
N2 - The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional materials, as it is clearly illustrated by carbon substitution in silicene. By the delicate VASP calculations and analyses, the multi-orbital hybridizations are thoroughly identified from the optimal honeycomb lattices, the atom-dominated energy spectra, the spatial charge density distributions, and the atom and orbital-decomposed van Hove singularities, being very sensitive to the concentration and arrangements of guest atoms. All the binary two-dimensional silicon-carbon compounds belong to the finite- or zero-gap semiconductors, corresponding to the thoroughly/strongly/slightly modified Dirac-cone structures near the Fermi level. Additionally, there are frequent π and σ band crossings, but less anti-crossing behaviors. Apparently, our results indicate the well-defined π and σ bondings.
AB - The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional materials, as it is clearly illustrated by carbon substitution in silicene. By the delicate VASP calculations and analyses, the multi-orbital hybridizations are thoroughly identified from the optimal honeycomb lattices, the atom-dominated energy spectra, the spatial charge density distributions, and the atom and orbital-decomposed van Hove singularities, being very sensitive to the concentration and arrangements of guest atoms. All the binary two-dimensional silicon-carbon compounds belong to the finite- or zero-gap semiconductors, corresponding to the thoroughly/strongly/slightly modified Dirac-cone structures near the Fermi level. Additionally, there are frequent π and σ band crossings, but less anti-crossing behaviors. Apparently, our results indicate the well-defined π and σ bondings.
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U2 - 10.3389/fphy.2020.561350
DO - 10.3389/fphy.2020.561350
M3 - Article
AN - SCOPUS:85098536619
SN - 2296-424X
VL - 8
JO - Frontiers in Physics
JF - Frontiers in Physics
M1 - 561350
ER -