Linked Life Data

19655910

Source:http://linkedlifedata.com/resource/pubmed/id/19655910

Statements in which the resource exists as a subject.
PredicateObject
rdf:type
lifeskim:mentions
pubmed:issue
4
pubmed:dateCreated
2009-8-6
pubmed:abstractText
A comprehensive investigation of one of the basic components of ZnO-based dye-sensitized solar cells (DSSC) is presented, carried out using hybrid density functionals combined to a periodic formalism. Both semiconductor bulk and surfaces are discussed thoroughly, with a particular attention to structural and electronic aspects. Next, three possible adsorption modes of formic acid are compared and discussed at the same level of theory. The results confirm that formic acid appears as a suitable choice for an efficient anchoring of large organic molecules, such as the dyes commonly used for DSSC, to semiconductor surfaces since it allows both a stable adsorption and few but significant contributions to the density of states for all adsorption modes considered. More in general, our results suggest that hybrid functionals and, in particular the parameter free PBE0 (PBE denotes Perdew-Burke-Ernzerhof), can be considered as a reliable tool for modeling complex molecule-semiconductors interfaces such as the one of interest in DSSC, thus providing a powerful computational protocol for the in silico design of new systems for photovoltaic applications.
pubmed:language
eng
pubmed:journal
pubmed:status
PubMed-not-MEDLINE
pubmed:month
Jul
pubmed:issn
1089-7690
pubmed:author
pubmed:issnType
Electronic
pubmed:day
28
pubmed:volume
131
pubmed:owner
NLM
pubmed:authorsComplete
Y
pubmed:pagination
044708
pubmed:year
2009
pubmed:articleTitle
Modeling ZnO phases using a periodic approach: from bulk to surface and beyond.
pubmed:affiliation
Laboratoire d'Electrochimie, Chimie des Interfaces et Modélisation pour l'Energie, UMR CNRS 7575, ENSCP, 11 rue P. et M. Curie, Paris 75231 Cedex 05, France. frederic-labat@enscp.fr
pubmed:publicationType
Journal Article