Molecular electronics and crossing length scales fro quantum - molecular dynamics - dissipative particle dynamics - lattice Boltzmann and finite element.
Football and chess Supervisors: Professor Colin Lambert
The Breit-Wigner resonance formula is used to model a class of molecular electronic devices, in o... more The Breit-Wigner resonance formula is used to model a class of molecular electronic devices, in order to establish an abstract model for exploration of their applicability in future nanoelectronic systems. The model is used to characterize molecular device I-V curves in terms of the coupling between the molecule and the leads, and demonstrate digital circuit functionality. Circuit metrics such as noise margin, speed and power are investigated.
Physica Status Solidi B-basic Solid State Physics, 2007
We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped betwee... more We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a function of a distance between the leads. We find that for the distance long enough the energy of the system is minimized when the molecule is bonded asymmetricaly, i.e. chemisorbed to one of the leads, whereas for the distance shorter than 12 \AA the energy is minimized for the molecule sitting in the middle between the leads. We discuss possible consequences of the above findings for the transport properties of the junction.
A compact model for molecular electronic devices that considers the accumulation of charge on the... more A compact model for molecular electronic devices that considers the accumulation of charge on the molecule by an equivalent capacitive charging process which is suitable for transient analyses is presented. The model is used to examine the viability of molecular devices in future electronics applications. Further Monte Carlo simulations are carried out to examine digital behaviour in the face of a statistical spread in device characterising parameters, revealing relatively robust circuit behaviour and showcasing the model's capability to relate fundamental physical constants governing the quantum mechanical behavior of the device to abstract figures of merit.
We have used the Breit-Wigner resonance formula to model a class of molecular electronics devices... more We have used the Breit-Wigner resonance formula to model a class of molecular electronics devices with the aim to establish an abstract model for a molecular electronic device that can be used in a general cross bar architecture of future nanoelectronic systems. We show that the molecular I-V curves can be characterized by a very small number of variables including the couplings between the contact and leads.
We study the energetics, electronic structure and electron transport through neutral and charged ... more We study the energetics, electronic structure and electron transport through neutral and charged oligo(phenylene ethylene) molecules within a self-assembled monolayer sandwiched between parallel gold electrodes. Our results indicate that a net charge transfer to the molecules, induced by applying a bias voltage, may shift the balance between the pi-system conjugation and the Coulomb repulsion within the system, thus inducing a
... 6 J. L Rivera, C. McCabe, and PT Cummings, Nano Lett. 3, 1001 (2003). 7 JW Mintmire, BI Dunla... more ... 6 J. L Rivera, C. McCabe, and PT Cummings, Nano Lett. 3, 1001 (2003). 7 JW Mintmire, BI Dunlap, and CT White, Phys. Rev. Lett. 68, 631 (1992). 8 YK Kwon and D. Tomanek, Phys. Rev. B 58, R16001 (1998). 9 S. Sanvito, YK Kwon, D. Tomanek, and CJ Lambert, Phys. Rev. ...
The Breit-Wigner resonance formula is used to model a class of molecular electronic devices, in o... more The Breit-Wigner resonance formula is used to model a class of molecular electronic devices, in order to establish an abstract model for exploration of their applicability in future nanoelectronic systems. The model is used to characterize molecular device I-V curves in terms of the coupling between the molecule and the leads, and demonstrate digital circuit functionality. Circuit metrics such as noise margin, speed and power are investigated.
Physica Status Solidi B-basic Solid State Physics, 2007
We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped betwee... more We consider a model of a molecular junction made of BDT (benzene dithiol) molecule trapped between two Au(100) leads. Using the ab initio approach implemented in the SIESTA package we look for the optimal configuration of the molecule as a function of a distance between the leads. We find that for the distance long enough the energy of the system is minimized when the molecule is bonded asymmetricaly, i.e. chemisorbed to one of the leads, whereas for the distance shorter than 12 \AA the energy is minimized for the molecule sitting in the middle between the leads. We discuss possible consequences of the above findings for the transport properties of the junction.
A compact model for molecular electronic devices that considers the accumulation of charge on the... more A compact model for molecular electronic devices that considers the accumulation of charge on the molecule by an equivalent capacitive charging process which is suitable for transient analyses is presented. The model is used to examine the viability of molecular devices in future electronics applications. Further Monte Carlo simulations are carried out to examine digital behaviour in the face of a statistical spread in device characterising parameters, revealing relatively robust circuit behaviour and showcasing the model's capability to relate fundamental physical constants governing the quantum mechanical behavior of the device to abstract figures of merit.
We have used the Breit-Wigner resonance formula to model a class of molecular electronics devices... more We have used the Breit-Wigner resonance formula to model a class of molecular electronics devices with the aim to establish an abstract model for a molecular electronic device that can be used in a general cross bar architecture of future nanoelectronic systems. We show that the molecular I-V curves can be characterized by a very small number of variables including the couplings between the contact and leads.
We study the energetics, electronic structure and electron transport through neutral and charged ... more We study the energetics, electronic structure and electron transport through neutral and charged oligo(phenylene ethylene) molecules within a self-assembled monolayer sandwiched between parallel gold electrodes. Our results indicate that a net charge transfer to the molecules, induced by applying a bias voltage, may shift the balance between the pi-system conjugation and the Coulomb repulsion within the system, thus inducing a
... 6 J. L Rivera, C. McCabe, and PT Cummings, Nano Lett. 3, 1001 (2003). 7 JW Mintmire, BI Dunla... more ... 6 J. L Rivera, C. McCabe, and PT Cummings, Nano Lett. 3, 1001 (2003). 7 JW Mintmire, BI Dunlap, and CT White, Phys. Rev. Lett. 68, 631 (1992). 8 YK Kwon and D. Tomanek, Phys. Rev. B 58, R16001 (1998). 9 S. Sanvito, YK Kwon, D. Tomanek, and CJ Lambert, Phys. Rev. ...
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Papers by Steven Bailey