TY - JOUR
T1 - Nature of the interfaces between stoichiometric and under-stoichiometric MoO3 and 4,4′-N,N′-dicarbazole-biphenyl
T2 - A combined theoretical and experimental study
AU - Papadopoulos, Theodoros A.
AU - Meyer, Jens
AU - Li, Hong
AU - Guan, Zelei
AU - Kahn, Antoine
AU - Brédas, Jean Luc
PY - 2013/12/23
Y1 - 2013/12/23
N2 - 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. The interface between MoOx and an organic hole transport material is investigated in a joint theoretical and experimental study. Gap states are found to be associated with different types of oxygen vacancies and adsorption of the organic material, which induce electron donor states at different energy levels within the band gap.
AB - 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. The interface between MoOx and an organic hole transport material is investigated in a joint theoretical and experimental study. Gap states are found to be associated with different types of oxygen vacancies and adsorption of the organic material, which induce electron donor states at different energy levels within the band gap.
KW - gap states
KW - metal-oxide/organic interface
KW - molybdenum oxide
KW - optoelectronics
KW - oxygen vacancy
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U2 - 10.1002/adfm.201301466
DO - 10.1002/adfm.201301466
M3 - Article
AN - SCOPUS:84890795925
SN - 1616-301X
VL - 23
SP - 6091
EP - 6099
JO - Advanced Functional Materials
JF - Advanced Functional Materials
IS - 48
ER -