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Anchor Group versus Conjugation: Toward the Gap-State Engineering of Functionalized ZnO(101̅0) Surface for Optoelectronic Applications

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    Anchor Group versus Conjugation: Toward the Gap-State Engineering of Functionalized ZnO(101̅0) Surface for Optoelectronic Applications
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    † Theory@Elettra Group, Democritos Simulation Center, CNR-IOM Istituto Officina dei Materiali, I-34012 Trieste, Italy
    ‡ Centro S3, CNR-Istituto di Nanoscienze, I-41125 Modena, Italy
    § Dipartimento di Fisica, Università di Modena e Reggio Emilia, I-41125 Modena, Italy
    ∥ CNR-IMEM, Parco Area delle Scienze, 37A, I-43100 Parma, Italy
    [email protected]
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    Cite this: J. Am. Chem. Soc. 2011, 133, 15, 5893–5899
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    https://doi.org/10.1021/ja1101008
    Published March 28, 2011
    Copyright © 2011 American Chemical Society
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    Abstract

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    Molecular sensitization of the single-crystal ZnO (101̅0) surface through absorption of the catechol chromophore is investigated by means of density functional approaches. The resulting type II staggered interface is recovered in agreement with experiments, and its origin is traced back to the presence of molecular-related states in the gap of metal−oxide electronic structure. A systematic analysis carried out for further catecholate adsorbates allows us to identify the basic mechanisms that dictate the energy position of the gap states. The peculiar level alignment is demonstrated to be originated from the simultaneous interplay among the specific anchoring group, the backbone conjugation, and the lateral functional groups. The picture derived from our results provides efficient strategies for tuning the lineup between molecular and oxide states in hybrid interfaces with potential impact for ZnO-based optoelectronic applications.

    Copyright © 2011 American Chemical Society

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    Supporting Information

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    Convergence accuracy tests on slab thickness (section S1) and DFT+U correction (section S2), details on electronic structure analysis (section S3), and total energies and atomic coordinates of optimized molecular structures (section S4). This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cite this: J. Am. Chem. Soc. 2011, 133, 15, 5893–5899
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