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The study of a structural and electronic properties of two-dimensional flat layer arsenene using planewaves density functional calculation

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dc.contributor.authorRosli A.N.en_US
dc.contributor.authorAnas M.M.en_US
dc.contributor.authorSaadiah H.en_US
dc.date.accessioned2024-05-29T02:06:11Z
dc.date.available2024-05-29T02:06:11Z
dc.date.issued2020
dc.description.abstractWe explore the structural and electronic properties of a single layer arsenene using the state of art, first principle approach from density functional theory (DFT). All the calculation was conducted using an open source DFT code, adopted the planewaves (PWs) method by Quantum Espresso (QE). The calculation utilized an exchange correlation potential of electron parametrized by Perdew-Burke-Ernzerhof (PBE) under generalized gradient approximation (GGA) functional scheme. Meanwhile, the pseudopotential assigned for the core electron is the projector typed augmented wave with the core potential correction, generated using "atomic" code. All those parameters resulted an optimized structure of the honeycomb arsenene with lattice constant of 4.4971 Ǻ. The arsenene layer occupy a bond length value of 2.5964 Ǻ as measured between its neighbouring bonded atoms. From an optimized structure, we explore its electronic bandstructure plotted from 3 highly symmetries point for 2-dimensional (2D) material known as ‘Γ’, ‘Χ’ and ‘Κ’ with 3 electron pathways. The total number of bands considered in bandstruture plotting is 10, where 5 bands will be considered as valance bands while another 5 is conduction bands. The bandstructure shows that a single layer flat arsenene exhibits the characteristics of a conductor due to the overlapping of band near to Fermi level. Dirac cone were also noticed near to the Fermi energy level of the bandstructure. Lastly, we study the total electron density for the whole structure to reveal its bonding characteristics. The contour plot of electron densities between two bounded atoms displayed a pure covalent bond characteristic. The findings of this work is expected to contribute to the key of the electronic devices development, optoelectronics, and sensor devices based on 2D material technology. © 2020 Trans Tech Publications Ltd, Switzerland.en_US
dc.identifier.doi10.4028/www.scientific.net/SSP.307.45
dc.identifier.epage50
dc.identifier.isbn9.78E+12
dc.identifier.issn10120394
dc.identifier.scopus2-s2.0-85090800255
dc.identifier.spage45
dc.identifier.urihttps://www.scopus.com/inward/record.uri?eid=2-s2.0-85090800255&doi=10.4028%2fwww.scientific.net%2fSSP.307.45&partnerID=40&md5=d1ca22b1a341e93670e0ebf676bca6e6
dc.identifier.urihttps://oarep.usim.edu.my/handle/123456789/10356
dc.identifier.volume307 SSP
dc.languageEnglish
dc.language.isoen_USen_US
dc.publisherTrans Tech Publications Ltden_US
dc.relation.ispartofSolid State Phenomenaen_US
dc.sourceScopus
dc.subjectDensity of stateen_US
dc.subjectElectron densityen_US
dc.subjectElectronic band structureen_US
dc.subjectFlat layer arseneneen_US
dc.titleThe study of a structural and electronic properties of two-dimensional flat layer arsenene using planewaves density functional calculationen_US
dspace.entity.typePublication

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