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    Local Electronic Structure of Molecular Heterojunctions in a Single-Layer 2D Covalent Organic Framework

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    adma.201805941.pdf
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    Description:
    Accepted manuscript
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    Type
    Article
    Authors
    Joshi, Trinity
    Chen, Chen
    Li, Huifang
    Diercks, Christian S.
    Wang, Gaoqiang
    Waller, Peter J.
    Li, Hong
    Bredas, Jean-Luc cc
    Yaghi, Omar M.
    Crommie, Michael F.
    KAUST Department
    KAUST Solar Center (KSC)
    Laboratory for Computational and Theoretical Chemistry of Advanced Materials
    Material Science and Engineering Program
    Physical Science and Engineering (PSE) Division
    Date
    2018-11-28
    Embargo End Date
    2019-11-28
    Permanent link to this record
    http://hdl.handle.net/10754/630649
    
    Metadata
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    Abstract
    The synthesis of a single-layer covalent organic framework (COF) with spatially modulated internal potentials provides new opportunities for manipulating the electronic structure of molecularly defined materials. Here, the fabrication and electronic characterization of COF-420: a single-layer porphyrin-based square-lattice COF containing a periodic array of oriented, type II electronic heterojunctions is reported. In contrast to previous donor-acceptor COFs, COF-420 is constructed from building blocks that yield identical cores upon reticulation, but that are bridged by electrically asymmetric linkers supporting oriented electronic dipoles. Scanning tunneling spectroscopy reveals staggered gap (type II) band alignment between adjacent molecular cores in COF-420, in agreement with first-principles calculations. Hirshfeld charge analysis indicates that dipole fields from oriented imine linkages within COF-420 are the main cause of the staggered electronic structure in this square grid of atomically-precise heterojunctions.
    Citation
    Joshi T, Chen C, Li H, Diercks CS, Wang G, et al. (2018) Local Electronic Structure of Molecular Heterojunctions in a Single-Layer 2D Covalent Organic Framework. Advanced Materials: 1805941. Available: http://dx.doi.org/10.1002/adma.201805941.
    Sponsors
    T.J., C.C., H.L., and C.S.D. contributed equally to this work. This research was supported by the Army Research Office Multidisciplinary University Research Initiative (MURI) program under grant no. W911NF-15-1-0447 (STM spectroscopy), by the Army Research Office grant no. W911NF-17-1-0339 to Georgia Tech (DFT calculations), by the U.S. Department of Energy, Office of Basic Energy Sciences Nanomachine Program under contract no. DEAC02-05CH11231 (COF sample preparation), and by the joint KACST-UC Berkeley Center for Nanomaterials and Clean Energy (molecular synthesis). The KAUST IT Research Computing Team and the KAUST Supercomputing Laboratory are gratefully acknowledged for providing generous computational resources for part of our theoretical work. T.J. acknowledges support from the National Science Foundation (NSF) Graduate Research Fellowship Program under grant no. DGE 1106400. C.S.D. acknowledges support from a Kavli ENSI Philomathia Graduate Student Fellowship. P.J.W. acknowledges the Berkeley Center for Green Chemistry and NSF for support through a Systems Approach to Green Energy Integrative Graduate Education and Research Traineeship (1144885). G.W. acknowledges fellowship support from the National Natural Science Foundation of China under grant no. 61622116, the Strategic Priority Research Program of Chinese Academy of Sciences under grant no. XDB28010200, and the International Partnership Program of Chinese Academy of Sciences under grant no. 112111KYSB20160061.
    Publisher
    Wiley
    Journal
    Advanced Materials
    DOI
    10.1002/adma.201805941
    Additional Links
    https://onlinelibrary.wiley.com/doi/full/10.1002/adma.201805941
    https://doi.org/10.1002/adma.201805941
    ae974a485f413a2113503eed53cd6c53
    10.1002/adma.201805941
    Scopus Count
    Collections
    Articles; Physical Science and Engineering (PSE) Division; Material Science and Engineering Program; KAUST Solar Center (KSC)

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