Cart
Letter
Toward Control of the Metal−Organic Interfacial Electronic Structure in Molecular Electronics: A First-Principles Study on Self-Assembled Monolayers of π-Conjugated Molecules on Noble Metals
Full Text HTML
Hi-Res PDFPurchase the full-text
- PDF/HTML,
figures/images,
references and tables,
(where available)
Section:Abstract
Self-assembled monolayers (SAMs) of organic molecules provide an important tool to tune the work function of electrodes in plastic electronics and significantly improve device performance. Also, the energetic alignment of the frontier molecular orbitals in the SAM with the Fermi energy of a metal electrode dominates charge transport in single-molecule devices. On the basis of first-principles calculations on SAMs of π-conjugated molecules on noble metals, we provide a detailed description of the mechanisms that give rise to and intrinsically link these interfacial phenomena at the atomic level. The docking chemistry on the metal side of the SAM determines the level alignment, while chemical modifications on the far side provide an additional, independent handle to modify the substrate work function; both aspects can be tuned over several eV. The comprehensive picture established in this work provides valuable guidelines for controlling charge-carrier injection in organic electronics and current−voltage characteristics in single-molecule devices.
Citing Articles
Citation data is made available by participants in CrossRef's Cited-by Linking service. For a more comprehensive list of citations to this article, users are encouraged to perform a search in SciFinder.
This article has been cited by 30 ACS Journal articles (5 most recent appear below).
Molecular Tunnel Junctions Based on π-Conjugated Oligoacene Thiols and Dithiols between Ag, Au, and Pt Contacts: Effect of Surface Linking Group and Metal Work Function
BongSoo Kim, Seong Ho Choi, X.-Y. Zhu, and C. Daniel FrisbieJournal of the American Chemical Society2011 133 (49), 19864-19877Molecular Tunnel Junctions Based on π-Conjugated Oligoacene Thiols and Dithiols between Ag, Au, and Pt Contacts: Effect of Surface Linking Group and Metal Work Function
BongSoo Kim, Seong Ho Choi, X.-Y. Zhu, and C. Daniel FrisbieJournal of the American Chemical Society2011 133 (49), 19864-19877The tunneling resistance and electronic structure of metal–molecule–metal junctions based on oligoacene (benzene, naphthalene, anthracene, and tetracene) thiol and dithiol molecules were measured and correlated using conducting probe atomic force ...
Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au(111): “Push-Back” vs Dipolar Effects
Aleksandrs Terentjevs, Mary P. Steele, Michael L. Blumenfeld, Nahid Ilyas, Leah L. Kelly, Eduardo Fabiano, Oliver L.A. Monti, and Fabio Della SalaThe Journal of Physical Chemistry C2011 115 (43), 21128-21138Interfacial Electronic Structure of the Dipolar Vanadyl Naphthalocyanine on Au(111): “Push-Back” vs Dipolar Effects
Aleksandrs Terentjevs, Mary P. Steele, Michael L. Blumenfeld, Nahid Ilyas, Leah L. Kelly, Eduardo Fabiano, Oliver L.A. Monti, and Fabio Della SalaThe Journal of Physical Chemistry C2011 115 (43), 21128-21138We investigate the interfacial electronic structure of the dipolar organic semiconductor vanadyl naphthalocyanine on Au(111) in a combined computational and experimental approach to understand the role of the permanent molecular dipole moment on energy-...
Potassium-Induced Charge Transfer Effects in Oligo(-phenylene ethynylene)-Based Molecular Layers
S. W. Robey and G. J. DuttonThe Journal of Physical Chemistry C2011 115 (31), 15425-15431Potassium-Induced Charge Transfer Effects in Oligo(-phenylene ethynylene)-Based Molecular Layers
S. W. Robey and G. J. DuttonThe Journal of Physical Chemistry C2011 115 (31), 15425-15431Charge transport behavior in molecular monolayers based on oligo-(phenylene ethynylene)s (OPEs) shows distinct variations with substitutions on the OPE framework. Explanations of this dependence often center on the impact of the substituted group’s ...
Gold-Nanoparticle-Functionalized In2O3 Nanowires as CO Gas Sensors with a Significant Enhancement in Response
Nandan Singh, Raju Kumar Gupta, and Pooi See LeeACS Applied Materials & Interfaces2011 3 (7), 2246-2252Gold-Nanoparticle-Functionalized In2O3 Nanowires as CO Gas Sensors with a Significant Enhancement in Response
Nandan Singh, Raju Kumar Gupta, and Pooi See LeeACS Applied Materials & Interfaces2011 3 (7), 2246-2252We present the room-temperature sensing of gold nanoparticle (AuNP)-functionalized In2O3 nanowire field-effect transistor (NW-FET) for low-concentration CO gas. AuNPs were functionalized onto In2O3 nanowires via a self-assembled monolayer of p-...
Crystal Face Dependent Chemical Effects in Surface-Enhanced Raman Scattering at Atomically Defined Gold Facets
Katsuyoshi Ikeda, Shuto Suzuki, and Kohei UosakiNano Letters2011 11 (4), 1716-1722Crystal Face Dependent Chemical Effects in Surface-Enhanced Raman Scattering at Atomically Defined Gold Facets
Katsuyoshi Ikeda, Shuto Suzuki, and Kohei UosakiNano Letters2011 11 (4), 1716-1722Among electromagnetic and chemical (CM) contributions to surface-enhanced Raman scattering (SERS), the former is becoming controllable according to the recent progress in nanofabrication of plasmonic metal structures. However, it is still difficult to ...
Tools
-
Add to Favorites
-
Download Citation
-
Email a Colleague -
Permalink
Order Reprints
Rights & Permissions
Citation Alerts
History
- Published In Issue April 11, 2007
- Received December 11, 2006
Revised Manuscript Received February 8, 2007
ACS
Network
Facebook
Tweet This
CiteULike
Newsvine
Digg This
Delicious
