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Author Pejov, Ljupčo ♦ Petreska, Irina ♦ Kocarev, Ljupčo
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ♦ CONTROL ♦ CORRELATIONS ♦ DENSITY FUNCTIONAL METHOD ♦ DIPOLE MOMENTS ♦ ELECTRODES ♦ EQUILIBRIUM ♦ GAIN ♦ GRAPHENE ♦ MOLECULES ♦ OPERATION ♦ POTENTIALS ♦ QUANTUM DOTS ♦ QUANTUM MECHANICS ♦ ROTATION ♦ ROTORS ♦ SWITCHES ♦ TUNNEL EFFECT
Abstract A theoretical proof of the concept that a particularly designed graphene-based moletronics device, constituted by two semi-infinite graphene subunits, acting as source and drain electrodes, and a central benzenoid ring rotator (a “quantum dot”), could act as a field-controllable molecular switch is outlined and analyzed with the density functional theory approach. Besides the ideal (0 K) case, we also consider the operation of such a device under realistic operating (i.e., finite-temperature) conditions. An in-depth insight into the physics behind device controllability by an external field was gained by thorough analyses of the torsional potential of the dot under various conditions (absence or presence of an external gating field with varying strength), computing the torsional correlation time and transition probabilities within the Bloembergen-Purcell-Pound formalism. Both classical and quantum mechanical tunneling contributions to the intramolecular rotation were considered in the model. The main idea that we put forward in the present study is that intramolecular rotors can be controlled by the gating field even in cases when these groups do not possess a permanent dipole moment (as in cases considered previously by us [I. Petreska et al., J. Chem. Phys. 134, 014708-1–014708-12 (2011)] and also by other groups [P. E. Kornilovitch et al., Phys. Rev. B 66, 245413-1–245413-7 (2002)]). Consequently, one can control the molecular switching properties by an external electrostatic field utilizing even nonpolar intramolecular rotors (i.e., in a more general case than those considered so far). Molecular admittance of the currently considered graphene-based molecular switch under various conditions is analyzed employing non-equilibrium Green’s function formalism, as well as by analysis of frontier molecular orbitals’ behavior.
ISSN 00219606
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-12-28
Publisher Place United States
Journal Journal of Chemical Physics
Volume Number 143
Issue Number 24


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