Carbon-Based Band Gap Engineering in the h-BN Analytical Modeling

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dc.contributor.authorAhmadi, Mohammad Taghi
dc.contributor.authorRazmdideh, Ahmad
dc.contributor.authorKoloor, Seyed Saeid Rahimian
dc.contributor.authorPetrů, Michal
dc.date.accessioned2020-04-27T07:51:00Z
dc.date.available2020-04-27T07:51:00Z
dc.date.issued2020-04-27
dc.description.abstractThe absence of a band gap in graphene is a hindrance to its application in electronic devices. Alternately, the complete replacement of carbon atoms with B and N atoms in graphene structures led to the formation of hexagonal boron nitride (h-BN) and caused the opening of its gap. Now, an exciting possibility is a partial substitution of C atoms with B and N atoms in the graphene structure, which caused the formation of a boron nitride composite with specified stoichiometry. BC2N nanotubes are more stable than other triple compounds due to the existence of a maximum number of B-N and C-C bonds. This paper focused on the nearest neighbor's tight-binding method to explore the dispersion relation of BC2N, which has no chemical bond between its carbon atoms. More specifically, the band dispersion of this specific structure and the effects of energy hopping in boron-carbon and nitrogen-carbon atoms on the band gap are studied. Besides, the band structure is achieved from density functional theory (DFT) using the generalized gradient approximations (GGA) approximation method. This calculation shows that this specific structure is semimetal, and the band gap energy is 0.167 ev.cs
dc.identifier.WebofScienceResearcherIDG-6623-2013 Petrů, Michal
dc.identifier.doi10.3390/ma13051026
dc.identifier.orcid0000-0002-1820-6379 Koloor, Seyed Saeid Rahimian
dc.identifier.orcid0000-0002-7643-8450 Petrů, Michal
dc.identifier.orcid0000-0002-7643-8450 Petrů, Michal
dc.identifier.urihttps://dspace.tul.cz/handle/15240/154766
dc.identifier.urihttps://www.mdpi.com/1996-1944/13/5/1026
dc.language.isocscs
dc.publisherMDPI
dc.relation.ispartofMaterials
dc.subjecthoping energycs
dc.subjectBC2N band gap engineeringcs
dc.subjectBC2N band energycs
dc.titleCarbon-Based Band Gap Engineering in the h-BN Analytical Modelingcs
local.accessopen access
local.article.number1026
local.relation.issue5
local.relation.volume13
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