Photoinduced Carrier Dynamics at the Interface of
Pentacene and Molybdenum Disulfide
Version 4 2019-09-03, 18:13
Version 3 2019-09-03, 18:04
Version 2 2019-09-03, 16:34
Version 1 2019-08-27, 20:44
Posted on 2019-09-03 - 18:13
Understanding
of photoinduced interfacial carrier dynamics in organic-transition
metal dichalcogenides heterostructures is very important for the enhancement
of their potential photoelectronic conversion efficiencies. In this
work we have used density functional theory (DFT) calculations and
DFT-based fewest-switches surface-hopping dynamics simulations to
explore the photoinduced hole transfer and subsequent nonadiabatic
electron–hole recombination dynamics taking place at the interface
of pentacene and MoS2 in pentacene@MoS2. Upon
photoexcitation the electronic transition mainly occurs on the MoS2 monolayer, which corresponds to moving an electron to the
MoS2 conduction band. As a result, a hole is left in the
valence band. This hole state is energetically lower than certain
occupied states of the pentacene molecule; thus, the interfacial hole
transfer from MoS2 to pentacene is favorable in energy.
In terms of nonadiabatic dynamics simulations, the hole transfer time
to the HOMO–1 state of the pentacene is estimated to be about
600 fs; however, the following hole relaxation process from HOMO–1
to HOMO takes much longer time of ca. 15 ps due to the large energy
gap between HOMO–1 and HOMO. Moreover, our results also show
that the subsequent radiationless recombination process between the
hole transferred to the pentacene molecule and the remaining electron
on the MoS2 CBM needs about 10.2 ns. The computational
results shed important mechanistic insights on the interfacial carrier
dynamics of mixed-dimensional pentacene@MoS2. These insights
could help to design excellent interfaces for organic-TMDs heterostructures.
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Xie, Xiao-Ying; Liu, Xiang-Yang; Fang, Qiu; Fang, Wei-Hai; Cui, Ganglong (2019). Photoinduced Carrier Dynamics at the Interface of
Pentacene and Molybdenum Disulfide. ACS Publications. Collection. https://doi.org/10.1021/acs.jpca.9b04728
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AUTHORS (5)
XX
Xiao-Ying Xie
XL
Xiang-Yang Liu
QF
Qiu Fang
WF
Wei-Hai Fang
GC
Ganglong Cui
KEYWORDS
photoinduced hole transferhole transfer timeMoS 2 CBMMoS 2organic-transition metal dichalcogenides heterostructureselectronDFT-based fewest-switches surface-hopping dynamics simulationscarrier dynamicspentacene moleculeHOMOMoS 2 conduction bandhole relaxation processradiationless recombination processPhotoinduced Carrier Dynamicsnonadiabatic dynamics simulationsMoS 2 monolayer