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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(s) -
Papadopoulos Theodoros A.,
Meyer Jens,
Li Hong,
Guan Zelei,
Kahn Antoine,
Brédas JeanLuc
Publication year - 2013
Publication title -
advanced functional materials
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 6.069
H-Index - 322
eISSN - 1616-3028
pISSN - 1616-301X
DOI - 10.1002/adfm.201301466
Subject(s) - stoichiometry , molybdenum trioxide , materials science , density functional theory , molybdenum , x ray photoelectron spectroscopy , work function , biphenyl , oxide , fermi level , molybdenum oxide , adsorption , electronic structure , ultraviolet photoelectron spectroscopy , chemistry , layer (electronics) , chemical physics , computational chemistry , nanotechnology , nuclear magnetic resonance , electron , physics , organic chemistry , quantum mechanics , metallurgy
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 (MoO 3 ) 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.