Electronic Properties of Functionalized Diamanes for Field-Emission Displays

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dc.citation.firstpage16317en_US
dc.citation.issueNumber12en_US
dc.citation.journalTitleACS Applied Materials & Interfacesen_US
dc.citation.lastpage16326en_US
dc.citation.volumeNumber15en_US
dc.contributor.authorTantardini, Christianen_US
dc.contributor.authorKvashnin, Alexander G.en_US
dc.contributor.authorAzizi, Maryamen_US
dc.contributor.authorGonze, Xavieren_US
dc.contributor.authorGatti, Carloen_US
dc.contributor.authorAltalhi, Tariqen_US
dc.contributor.authorYakobson, Boris I.en_US
dc.date.accessioned2023-04-25T14:48:07Zen_US
dc.date.available2023-04-25T14:48:07Zen_US
dc.date.issued2023en_US
dc.description.abstractUltrathin diamond films, or diamanes, are promising quasi-2D materials that are characterized by high stiffness, extreme wear resistance, high thermal conductivity, and chemical stability. Surface functionalization of multilayer graphene with different stackings of layers could be an interesting opportunity to induce proper electronic properties into diamanes. Combination of these electronic properties together with extraordinary mechanical ones will lead to their applications as field-emission displays substituting original devices with light-emitting diodes or organic light-emitting diodes. In the present study, we focus on the electronic properties of fluorinated and hydrogenated diamanes with (111), (110), (0001), (101̅0), and (2̅110) crystallographic orientations of surfaces of various thicknesses by using first-principles calculations and Bader analysis of electron density. We see that fluorine induces an occupied surface electronic state, while hydrogen modifies the occupied bulk state and also induces unoccupied surface states. Furthermore, a lower number of layers is necessary for hydrogenated diamanes to achieve the convergence of the work function in comparison with fluorinated diamanes, with the exception of fluorinated (110) and (2̅110) films that achieve rapid convergence and have the same behavior as other hydrogenated surfaces. This induces a modification of the work function with an increase of the number of layers that makes hydrogenated (2̅110) diamanes the most suitable surface for field-emission displays, better than the fluorinated counterparts. In addition, a quasi-quantitative descriptor of surface dipole moment based on the Tantardini–Oganov electronegativity scale is introduced as the average of bond dipole moments between the surface atoms. This new fundamental descriptor is capable of predicting a priori the bond dipole moment and may be considered as a new useful feature for crystal structure prediction based on artificial intelligence.en_US
dc.identifier.citationTantardini, Christian, Kvashnin, Alexander G., Azizi, Maryam, et al.. "Electronic Properties of Functionalized Diamanes for Field-Emission Displays." <i>ACS Applied Materials & Interfaces,</i> 15, no. 12 (2023) Amerian Chemical Society: 16317-16326. https://doi.org/10.1021/acsami.3c01536.en_US
dc.identifier.digitalacsami-3c01536en_US
dc.identifier.doihttps://doi.org/10.1021/acsami.3c01536en_US
dc.identifier.urihttps://hdl.handle.net/1911/114835en_US
dc.language.isoengen_US
dc.publisherAmerian Chemical Societyen_US
dc.rightsThis is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY).en_US
dc.rights.urihttps://creativecommons.org/licenses/by/4.0/en_US
dc.titleElectronic Properties of Functionalized Diamanes for Field-Emission Displaysen_US
dc.typeJournal articleen_US
dc.type.dcmiTexten_US
dc.type.publicationpublisher versionen_US
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