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Hybrid platforms of graphane-graphene 2D structures: prototypes for atomically precise nanoelectronics
University of Federal Bahia, Salvador, Brazil .
University of Federal Bahia, Salvador, Brazil .
Linköping University, Department of Physics, Chemistry and Biology, Computational Physics. Linköping University, The Institute of Technology.
University of Federal Bahia, Salvador, Brazil .
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2014 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 16, no 43, 23558-23563 p.Article in journal (Refereed) Published
Abstract [en]

First-principles calculations demonstrate that line/ribbon defects, resulting from a controlled dehydrogenation in graphane, lead to the formation of low-dimensional electron-rich tracks in a monolayer. The present simulations point out that hybrid graphane-graphene nanostructures exhibit important elements, greatly required for the fabrication of efficient electronic circuits at the atomic level.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2014. Vol. 16, no 43, 23558-23563 p.
National Category
Physical Sciences
URN: urn:nbn:se:liu:diva-112661DOI: 10.1039/c4cp03698kISI: 000343974100007PubMedID: 25285905OAI: diva2:768894

Funding Agencies|Conselho Nacional de Desenvolvimento Cientifico e Tecnologico (CNPq); Fundacao de Amparo a Pesquisa do Estado da Bahia ( FAPESB).; Swedish Research Council (VR)

Available from: 2014-12-05 Created: 2014-12-05 Last updated: 2015-05-11Bibliographically approved
In thesis
1. Electronic properties of complex interfaces and nanostructures
Open this publication in new window or tab >>Electronic properties of complex interfaces and nanostructures
2015 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

This thesis investigates the structural and electronic properties of graphene, polyaromatic hydrocarbon (PAH) molecules, and other carbon-based materials, when interacting with metallic surfaces, as well as under the influence of different types of perturbations. Density functional theory, incorporating van der Waals interactions, has been employed.

PAH molecules can, with gradual accuracy, be considered as approximations to an infinite graphene layer. A method to estimate the contributions to the binding energies and net charge transfers from different types of carbon atoms and CH groups in graphene- and PAH-metal systems has been generalized. In this extended method, the number and the nature of the functional groups is determined using a first-principles approach, rather than intuitively or through empirical considerations. Relationships between charge transfers, interface dipole moments and work functions in such systems are explored.

Although the electronic structure of physisorbed graphene keeps most of the features of freestanding graphene, the use of large supercells in calculations makes it difficult to resolve the changes introduced in the band structures of such materials. In this thesis, this was the initial motivation for the development of a method to perform the Brillouin zone unfolding of band structures. This method, as initially developed, is shown to be of general use for any periodic structure, and is even further generalized – through the introduction of the unfolding density operator – to tackle the unfolding of the eigenvalues of any arbitrary operator, with  both scalar as well as spinor eigenstates.

A combined experimental and theoretical investigation of the self-assembly of a binary mixture of 4,9-diaminoperylene-quinone-3,10-diimine (DPDI) and 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA) molecules on Ag(111) is presented. The DFT calculations performed here allow for the investigation of the interplay between molecule-molecule and molecule-surface interactions in the network.

Besides the main results mentioned above, this thesis also incorporates a study of silicon-metal nanostructures, as well as an investigation of the use of hybrid graphene-graphane structures as prototypes for atomically precise design in nanoelectronics.

Place, publisher, year, edition, pages
Linköping: Linköping University Electronic Press, 2015. 80 p.
Linköping Studies in Science and Technology. Dissertations, ISSN 0345-7524 ; 1668
National Category
Physical Sciences Condensed Matter Physics Atom and Molecular Physics and Optics
urn:nbn:se:liu:diva-117848 (URN)10.3384/diss.diva-117848 (DOI)978-91-7519-066-2 (print) (ISBN)
Public defence
2015-06-05, Nobel, Hus B, Campus Valla, Linköping, 09:00 (English)
Available from: 2015-05-11 Created: 2015-05-11 Last updated: 2015-05-12Bibliographically approved

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Medeiros, Paulo Vinicius Da Costa
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