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ZENODO
Article . 2025
License: CC BY
Data sources: ZENODO
ZENODO
Article . 2025
License: CC BY
Data sources: Datacite
ZENODO
Article . 2025
License: CC BY
Data sources: Datacite
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A FIRST PRINCIPLE CALCULATION OF SILICENE AND GRAPHENE USING QUANTUM ESPRESSO SIMULATOR

Authors: Igumbor, Emmanuel; Iyare, Barry S. E.;

A FIRST PRINCIPLE CALCULATION OF SILICENE AND GRAPHENE USING QUANTUM ESPRESSO SIMULATOR

Abstract

We use first-principles density functional theory based calculations to determine the energetics ofgraphene and properties of silicene, a graphene-like structure made from silicon, and explorepossibilities of modifying its structure and properties to determine the likeness and dissimilaritiesbetween graphene. Our calculations are based on the generalised gradient approximation of thePerdew-Burke-Ernzerhof (GGA-PBE). Our results shown that using quantum espresso thatgraphene (carbon) is more stable compare to silicene evident from both the value of the minimumenergy and cohesive energy, and that while pure silicene is stable in a distorted honeycomb latticestructure obtained by opposite out-of-plane displacements of the two Si sub-lattices, its electronicstructure still exhibits linear dispersion with the Dirac-conical feature similar to graphene. Keywords: Silicene, graphene, minimum and cohesive energy

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
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