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Title: Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO 3 and 4,4'- N , N '-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study

Abstract

A combination of density functional theory and experimental measurements via ultraviolet and X-ray photoelectron spectroscopies is used to explore the nature of the interface between the stoichiometric molybdenum trioxide (MoO3) or its under-stoichiometric counterpart with oxygen vacancies, and an organic hole-transport layer represented by 4,4'-N,N'-dicarbazole-biphenyl (CBP). Upon adsorption of CBP, special attention is paid to i) the appearance of gap states and the reduction of the molybdenum oxide surface, and ii) the evolution of the work function. Very good agreement is found between theory and experiment. The near alignment of the CBP highest occupied molecular orbital with the Fermi level and the conduction band edge of molybdenum oxide points to facile hole collection or injection.

Authors:
; ; ; ; ;
Publication Date:
Research Org.:
Energy Frontier Research Centers (EFRC) (United States). Center for Interface Science: Solar Electric Materials (CISSEM)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1383210
DOE Contract Number:  
SC0001084
Resource Type:
Journal Article
Journal Name:
Advanced Functional Materials
Additional Journal Information:
Journal Volume: 23; Journal Issue: 48; Related Information: CISSEM partners with the University of Arizona (lead); Georgia Institute of Technology; National Renewable Energy Laboratory; Princeton University; University of Washington; Journal ID: ISSN 1616-301X
Publisher:
Wiley
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; solar (photovoltaic), electrodes - solar, charge transport, synthesis (novel materials), synthesis (self-assembly), synthesis (scalable processing)

Citation Formats

Papadopoulos, Theodoros A., Meyer, Jens, Li, Hong, Guan, Zelei, Kahn, Antoine, and Brédas, Jean-Luc. Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO 3 and 4,4'- N , N '-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study. United States: N. p., 2013. Web. doi:10.1002/adfm.201301466.
Papadopoulos, Theodoros A., Meyer, Jens, Li, Hong, Guan, Zelei, Kahn, Antoine, & Brédas, Jean-Luc. Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO 3 and 4,4'- N , N '-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study. United States. doi:10.1002/adfm.201301466.
Papadopoulos, Theodoros A., Meyer, Jens, Li, Hong, Guan, Zelei, Kahn, Antoine, and Brédas, Jean-Luc. Tue . "Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO 3 and 4,4'- N , N '-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study". United States. doi:10.1002/adfm.201301466.
@article{osti_1383210,
title = {Nature of the Interfaces Between Stoichiometric and Under-Stoichiometric MoO 3 and 4,4'- N , N '-dicarbazole-biphenyl: A Combined Theoretical and Experimental Study},
author = {Papadopoulos, Theodoros A. and Meyer, Jens and Li, Hong and Guan, Zelei and Kahn, Antoine and Brédas, Jean-Luc},
abstractNote = {A combination of density functional theory and experimental measurements via ultraviolet and X-ray photoelectron spectroscopies is used to explore the nature of the interface between the stoichiometric molybdenum trioxide (MoO3) or its under-stoichiometric counterpart with oxygen vacancies, and an organic hole-transport layer represented by 4,4'-N,N'-dicarbazole-biphenyl (CBP). Upon adsorption of CBP, special attention is paid to i) the appearance of gap states and the reduction of the molybdenum oxide surface, and ii) the evolution of the work function. Very good agreement is found between theory and experiment. The near alignment of the CBP highest occupied molecular orbital with the Fermi level and the conduction band edge of molybdenum oxide points to facile hole collection or injection.},
doi = {10.1002/adfm.201301466},
journal = {Advanced Functional Materials},
issn = {1616-301X},
number = 48,
volume = 23,
place = {United States},
year = {2013},
month = {7}
}

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