Hybridization‐Induced Carrier Localization at the C<sub>60</sub>/ZnO Interface

Kelly, Leah L.; Racke, David A.; Kim, Hyungchul; Ndione, Paul F.; Sigdel, Ajaya K.; Berry, Joseph J.; Graham, Samuel; Nordlund, Dennis; Monti, Oliver L. A.

doi:10.1002/adma.201503694

Cited by 14 publications

(9 citation statements)

References 33 publications

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“…UPS work by Schulz et al on the interfacial energetics between soft-sputtered ZnO and C 60 has shown a very similar ionization feature, which, with the aid of DFT calculations, is ascribed to a hybrid interface state with charge transfer character that is formed due to electron transfer from ZnO to C 60 . [ 18 ] The interfacial states observed via UPS by Schultz et al for monolayer C 60 on ZnO have been correlated with signifi cantly increased electron delocalization times (relative to bulk C 60 ), [ 31 ] providing direct evidence for interfacial hybridization between negatively charged C 60 molecular orbitals with states on the ZnO surface. Thus, we conclude that there is hybridization (i.e., orbital mixing) between C 60 anions and surface states of the AZO/KOH electron-selective contact that afford observable fi lled states that exponentially tail to the Fermi energy ( Figure 5 ).…”

Section: Wileyonlinelibrarycommentioning

confidence: 97%

Overcoming Electrode‐Induced Losses in Organic Solar Cells by Tailoring a Quasi‐Ohmic Contact to Fullerenes via Solution‐Processed Alkali Hydroxide Layers

Zhang

Shallcross

et al. 2016

Advanced Energy Materials

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It is shown that the performance of inverted organic solar cells can be significantly improved by facilitating the formation of a quasi‐ohmic contact via solution‐processed alkali hydroxide (AOH) interlayers on top of n‐type metal oxide (aluminum zinc oxide, AZO, and zinc oxide, ZnO) layers. AOHs significantly reduce the work function of metal oxides, and are further proven to effectively passivate defect states in these metal oxides. The interfacial energetics of these electron collecting contacts with a prototypical electron acceptor (C60) are investigated to reveal the presence of a large interface dipole and a new interface state between the Fermi energy and the C60 highest occupied molecular orbital for AOH‐modified AZO contacts. These novel interfacial gap states are a result of ground‐state electron transfer from the metal hydroxide‐functionalized AZO contact to the adsorbed molecules, which are hypothesized to be electronically hybridized with the contact. These interface states tail all the way to the Fermi energy, providing for a highly n‐doped (metal‐like) interfacial molecular layer. Furthermore, the strong “light‐soaking” effect is no longer observed in devices with a AOH interface.

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Section: Wileyonlinelibrarycommentioning

confidence: 97%

Overcoming Electrode‐Induced Losses in Organic Solar Cells by Tailoring a Quasi‐Ohmic Contact to Fullerenes via Solution‐Processed Alkali Hydroxide Layers

Zhang

Shallcross

et al. 2016

Advanced Energy Materials

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“…These characteristics are determined by the interaction between delocalized bands in inorganic semiconductors and localized orbitals in organic molecules. The electronic hybridization generates new states which do not exist in the individual components and therefore uniquely define the hybrid system [6,21,[34][35][36][37]. The resulting level alignment between the constituents is very much dependent on the materials involved but also on the relative molecular concentration and orientation [22,36,[38][39][40][41][42][43].…”

Section: Introductionmentioning

confidence: 99%

Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface

Jacobs

Krumland

Valencia

et al. 2020

Advances in Physics: X

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Hybrid interfaces formed by inorganic semiconductors and organic molecules are intriguing materials for opto-electronics. Interfacial charge transfer is primarily responsible for their peculiar electronic structure and optical response. Hence, it is essential to gain insight into this fundamental process also beyond the static picture. Ab initio methods based on real-time time-dependent density-functional theory coupled to the Ehrenfest molecular dynamics scheme are ideally suited for this problem. We investigate a laser-excited hybrid inorganic/organic interface formed by the electron acceptor molecule 2,3,5,6-tetrafluoro-7,7,8,8-tetracyano-quinodimethane (F4TCNQ) physisorbed on a hydrogenated silicon cluster, and we discuss the fundamental mechanisms of charge transfer in the ultrashort time window following the impulsive excitation. The considered interface is p-doped and exhibits charge transfer in the ground state. When it is excited by a resonant laser pulse, the charge transfer across the interface is additionally increased, but contrary to previous observations in allorganic donor/acceptor complexes, it is not further promoted by vibronic coupling. In the considered time window of 100 fs, the molecular vibrations are coupled to the electron dynamics and enhance intramolecular charge transfer. Our results highlight the complexity of the physics involved and demonstrate the ability of the adopted formalism to achieve a comprehensive understanding of ultrafast charge transfer in hybrid materials.

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“…As fas as zinc oxide is concerned, this is a widely known material which is traditionally used in several fields such as electronics (Kelly et al, 2016), optoelectronics, ceramic industry, nanotechnology and biomedicine (Kołodziejczak-Radzimska and Jesionowski, 2014). The general aim of this work is to develop a green organic-solvent-free route to prepare ZnO-based drug carriers.…”

Section: Introductionmentioning

confidence: 99%

A green organic-solvent-free route to prepare nanostructured zinc oxide carriers of clotrimazole for pharmaceutical applications

Leone

Gignone

Ronchetti

et al. 2018

Journal of Cleaner Production

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Hybridization‐Induced Carrier Localization at the C₆₀/ZnO Interface

Cited by 14 publications

References 33 publications

Overcoming Electrode‐Induced Losses in Organic Solar Cells by Tailoring a Quasi‐Ohmic Contact to Fullerenes via Solution‐Processed Alkali Hydroxide Layers

Overcoming Electrode‐Induced Losses in Organic Solar Cells by Tailoring a Quasi‐Ohmic Contact to Fullerenes via Solution‐Processed Alkali Hydroxide Layers

Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface

A green organic-solvent-free route to prepare nanostructured zinc oxide carriers of clotrimazole for pharmaceutical applications

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Hybridization‐Induced Carrier Localization at the C60/ZnO Interface

Cited by 14 publications

References 33 publications

Overcoming Electrode‐Induced Losses in Organic Solar Cells by Tailoring a Quasi‐Ohmic Contact to Fullerenes via Solution‐Processed Alkali Hydroxide Layers

Overcoming Electrode‐Induced Losses in Organic Solar Cells by Tailoring a Quasi‐Ohmic Contact to Fullerenes via Solution‐Processed Alkali Hydroxide Layers

Ultrafast charge transfer and vibronic coupling in a laser-excited hybrid inorganic/organic interface

A green organic-solvent-free route to prepare nanostructured zinc oxide carriers of clotrimazole for pharmaceutical applications

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Hybridization‐Induced Carrier Localization at the C₆₀/ZnO Interface