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Putz, Sebastian ; Gmitra, Martin ; Fabian, Jaroslav

Optical conductivity of hydrogenated graphene from first principles

Putz, Sebastian, Gmitra, Martin und Fabian, Jaroslav (2014) Optical conductivity of hydrogenated graphene from first principles. Physical Review B (PRB) 89 (035437).

Veröffentlichungsdatum dieses Volltextes: 27 Jul 2015 09:49
Artikel
DOI zum Zitieren dieses Dokuments: 10.5283/epub.32253


Zusammenfassung

We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first-principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave method, ...

We investigate the effect of hydrogen coverage on the optical conductivity of single-side hydrogenated graphene from first-principles calculations. To account for different degrees of uniform hydrogen coverage we calculate the complex optical conductivity for graphene supercells of various sizes, each containing a single additional hydrogen atom. We use the linearized augmented plane wave method, as implemented in the WIEN2K density functional theory code, to show that the hydrogen coverage strongly influences the complex optical conductivity and thus the optical properties, such as absorption, of hydrogenated graphene. We find that the optical conductivity of graphene in the infrared, visible, and ultraviolet range has different characteristic features depending on the degree of hydrogen coverage. This opens up new possibilities to tailor the optical properties of graphene by reversible hydrogenation, and to determine the hydrogen coverage of hydrogenated graphene samples in the experiment by contact-free optical absorption measurements.



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Details

DokumentenartArtikel
Titel eines Journals oder einer ZeitschriftPhysical Review B (PRB)
Verlag:AMER PHYSICAL SOC
Ort der Veröffentlichung:COLLEGE PK
Band:89
Nummer des Zeitschriftenheftes oder des Kapitels:035437
Datum2014
InstitutionenPhysik > Institut für Theoretische Physik
Identifikationsnummer
WertTyp
10.1103/PhysRevB.89.035437DOI
Stichwörter / KeywordsBRILLOUIN-ZONE INTEGRATIONS; BAND-GAP; MOLECULES; SPINTRONICS;
Dewey-Dezimal-Klassifikation600 Technik, Medizin, angewandte Wissenschaften > 610 Medizin
StatusVeröffentlicht
BegutachtetJa, diese Version wurde begutachtet
An der Universität Regensburg entstandenJa
URN der UB Regensburgurn:nbn:de:bvb:355-epub-322532
Dokumenten-ID32253

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