English   español  
Please use this identifier to cite or link to this item: http://hdl.handle.net/10261/176402
Share/Impact:
Statistics
logo share SHARE logo core CORE   Add this article to your Mendeley library MendeleyBASE

Visualizar otros formatos: MARC | Dublin Core | RDF | ORE | MODS | METS | DIDL
Exportar a otros formatos:

Title

Charge-transfer states and optical transitions at the pentacene-TiO2 interface

AuthorsLjungberg, Mathias P.; Vänskä, O.; Koval, P. ; Koch, S. W.; Kira, M.; Sánchez-Portal, Daniel
Issue Date2017
PublisherInstitute of Physics Publishing
CitationNew Journal of Physics 19(3): 033019 (2017)
AbstractPentacene molecules have recently been observed to form a well-ordered monolayer on the (110) surface of rutile TiO, with the molecules adsorbed lying flat, head to tail. With the geometry favorable for direct optical excitation and given its ordered character, this interface seems to provide an intriguing model to study charge-transfer excitations where the optically excited electrons and holes reside on different sides of the organic-inorganic interface. In this work, we theoretically investigate the structural and electronic properties of this system by means of ab initio calculations and compute its excitonic absorption spectrum. Molecular states appear in the band gap of the clean TiO surface, which enables charge-transfer excitations directly from the molecular HOMO to the TiO conduction band. The calculated optical spectrum shows a strong polarization dependence and displays excitonic resonances corresponding to the charge-transfer states, which could stimulate new experimental work on the optical response of this interface.
Publisher version (URL)https://doi.org/10.1088/1367-2630/aa616d
URIhttp://hdl.handle.net/10261/176402
Identifiersdoi: 10.1088/1367-2630/aa616d
issn: 1367-2630
Appears in Collections:(CFM) Artículos
Files in This Item:
File Description SizeFormat 
chargeface.pdf2,08 MBAdobe PDFThumbnail
View/Open
Show full item record
Review this work
 

Related articles:


WARNING: Items in Digital.CSIC are protected by copyright, with all rights reserved, unless otherwise indicated.