Published October 29, 2025 | Version v1
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A FIRST PRINCIPLE CALCULATION OF SILICENE AND GRAPHENE USING QUANTUM ESPRESSO SIMULATOR

Authors/Creators

  • 1. ROR icon Samuel Adegboyega University

Description

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

Keywords: Silicene, graphene, minimum and cohesive energy

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Additional details

Identifiers

DOI
10.5281/zenodo.17470367

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