Electronic band gap on graphene induced by interaction with hydrogen cyanide. An DFT analysis

The interaction of cyanide (HCN) with graphene (SGL) is studied using the Density Functional Theory in the van der Waals scheme, using an exchange and correlation functional with the Berland and Hyldgaard (BH) parametrization and non-local norm conserving pseudopotentials. 12 geometric configuration...

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Bibliographic Details
Published inChemical physics Vol. 565; p. 111744
Main Authors Rojas-Cuervo, A.M., Rey-González, R.R.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.01.2023
Subjects
Charge-transfer
Density of states
DFT
Electronic band structure
Graphene
Hydrogen cyanide (HCN)
Interaction
SIESTA
Charge-transfer
Density of states
DFT
Graphene
SIESTA
Interaction
Electronic band structure
Hydrogen cyanide (HCN)
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Summary:The interaction of cyanide (HCN) with graphene (SGL) is studied using the Density Functional Theory in the van der Waals scheme, using an exchange and correlation functional with the Berland and Hyldgaard (BH) parametrization and non-local norm conserving pseudopotentials. 12 geometric configurations of HCN-SGL system are analyzed in detail. Our results show that the bonding HCN-SGL produces a charge redistribution and localized states into the conduction and valence bands of graphene monolayer. Also, the HCN-SGL interaction induces an energy gap in graphene, which is robust under electric fields, whose value depends both on the cyanide orientation respect to monolayer as the cyanide’s atom interacting with the monolayer. This results guide the potential use of graphene as a cyanide sensor, given the changes in resistivity of the monolayer, as well as the development of electronic nano-devices that require strong localized states in the presence of electronic fields.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2022.111744