First-principles studies of the electronic structure of cyclopentene on Si(100)

ORAL

Abstract

Small organic molecules on silicon surfaces are promising candidates for active elements in nanoelectronic devices. The interplay between electronic states of the molecule and the silicon surface can change the molecular HOMO-LUMO gap, as well as result in interesting transport properties that depend sensitively on the alignment of molecular frontier orbitals with the silicon band structure. In this work, we determine this alignment quantitatively using the GW method for cyclopentene on Si(100), a prototypical organic-molecule/silicon junction of interest in molecular electronics. We will discuss our results in the context of recent STM experiments that observed negative differential resistance in this system.

*This work is supported by NSF(DMR04-39768, CHE-0117752), DOE(DE-AC03-76SF00098), A-STAR \& NYSTAR. Computer time was provided by NERSC, NPACI \& IHPC.

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Authors

  • Su Ying Quek

    • Division of Engineering and Applied Sciences, Harvard University

  • Jeffrey Neaton

    • The Molecular Foundry, Materials Sciences Division, Lawrence Berkeley National Laboratory
    • The Molecular Foundry, LBNL
    • The Molecular Foundry, Material Science Devision, Lawrence Berkeley National Laboratory, Berkeley CA 94720

  • Mark Hybertsen

    • Applied Physics and Applied Math Dept, Columbia University
    • Department of Applied Physics and Center for Transport in Molecular Nanostructures
    • Columbia University
    • Applied Physics and Applied Math. Dept, Columbia University
    • Department of Applied Physics and Applied Mathematics and Columbia Center for Integrated Science and Engineering, Columbia University

  • Efthimios Kaxiras

    • Department of Physics and Division of Engineering and Applied Sciences, Harvard University
    • Harvard University

  • Steven Louie

    • Department of Physics, University of California, Berkeley \& The Molecular Foundry, Materials Sciences Division,Lawrence Berkeley National Laboratory
    • University of California at Berkeley and Lawrence Berkeley National Laboratory
    • UC Berkeley and Lawrence Berkeley National Laboratory
    • Department of Physics, University of California at Berkeley and Materials Sciences Division, LBNL
    • Dept of Physics, UC Berkeley, The Molecular Foundry, LBNL
    • University of California at Berkeley
    • Department of Physics, University of California at Berkeley and Materials Sciences Divisions, LBNL