Physically based molecular device model in a transient circuit simulator

Kriplani, Nikhil M.; Nackashi, David P.; Amsinck, Christian; Spigna, Neil H. Di; Steer, M.B.; Franzon, Paul D.; Rick, Ramon L.; Solomon, Gemma C.; Reimers, Jeffrey R.

doi:10.1016/j.chemphys.2006.03.003

Cited by 6 publications

(5 citation statements)

References 49 publications

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“…It is likely to play a major role in future nanodevices and quantum and flexible electronics. As new organic materials for use in nanoelectronics continue to appear, modeling and simulation are essential for the prediction of their molecular device characteristics 26–30. Here we report the first demonstration of efficiency prediction of graphene‐based OPVs, which show the potential for single‐cell efficiencies exceeding 12% (and 24% in a stacked structure).…”

Section: Introductionmentioning

confidence: 94%

Theoretical Efficiency of Nanostructured Graphene‐Based Photovoltaics

Yong

Tour

2010

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Graphene-based organic photovoltaics (OPVs) have the potential for single-cell efficiencies exceeding 12% (and 24% in a stacked structure). A generalized equivalent circuit for OPVs is proposed and the validation of the proposed models is verified by simulation. The simulated short-circuit photocurrent density (computed using the simulated incident photon flux density and quantum yield), simulated current-voltage curve, and simulated 3D surface and 2D contour plots of solar-power-conversion efficiency versus carrier mobility and photoactive layer thickness are in good agreement with experimental observations. The results suggest that graphene renders a credible material for the construction of next-generation flexible solar-energy-conversion devices that are low-cost, high-efficiency, thermally stable, environmentally friendly, and lightweight.

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Section: Introductionmentioning

confidence: 94%

Theoretical Efficiency of Nanostructured Graphene‐Based Photovoltaics

Yong

Tour

2010

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“…As a first application of our many-body theory of molecular junction transport, we consider the benchmark system of benzene(1,4)dithiol (BDT) with two gold leads. 27,28,29,61,62,63,64,65 The Hamiltonian parameters for benzene are 51 U 0 = 8.9eV, ǫ = 1.28, t nm = 2.68eV for n and m nearest neighbors, and t nm = 0 otherwise. We consider a symmetric junction (symmetric capacitive couplings and Γ 1 = Γ 2 ≡ Γ) at room temperature (T=300K).…”

Section: Benzene(14)dithiol Junctionmentioning

confidence: 99%

Many-body theory of electronic transport in single-molecule heterojunctions

2009

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A many-body theory of molecular junction transport based on nonequilibrium Green's functions is developed, which treats coherent quantum effects and Coulomb interactions on an equal footing. The central quantity of the many-body theory is the Coulomb self-energy matrix ΣC of the junction. ΣC is evaluated exactly in the sequential tunneling limit, and the correction due to finite tunneling width is evaluated self-consistently using a conserving approximation based on diagrammatic perturbation theory on the Keldysh contour. Our approach reproduces the key features of both the Coulomb blockade and coherent transport regimes simultaneously in a single unified transport theory. As a first application of our theory, we have calculated the thermoelectric power and differential conductance spectrum of a benzenedithiol-gold junction using a semi-empirical π-electron Hamiltonian that accurately describes the full spectrum of electronic excitations of the molecule up to 8-10eV.

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“…Circuit partitioning is exploited in this paper to enable different partitions to be simulated independently on different cores of a shared-memory multicore processor. The concept of local reference terminals (LRTs) [17], [18] is used to assign a partition to a local reference group (LRG), just as it was previously used in representing spatially distributed circuits and different physical domains (e.g., electrical, thermal [19], electromagnetic [19], or molecular [20]). The delay between the two LRGs can be used to separate them into two partitions.…”

Section: Architecturementioning

confidence: 99%

Parallel Transient Simulation of Multiphysics Circuits Using Delay-Based Partitioning

Priyadarshi

Saunders

Kriplani

et al. 2012

IEEE Trans. Comput.-Aided Des. Integr. Circuits Syst.

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A parallel transient simulation technique for multiphysics circuits is presented. The technique develops partitions utilizing the inherent delay present within a circuit and between physical domains. A state-variable-based circuit delay element is presented, which implements the coupling between two spatially or temporally isolated circuit partitions. A parallel delay-based iterative approach for interfacing delay-partitioned subcircuits is applied, which achieves the reasonable accuracy of nonparallel circuit simulation if both incorporate the same interblock delay. The partitioned subcircuits are distributed to different cores of a shared-memory multicore processor and solved in parallel. A multithreaded implementation of the methodology using OpenMP is presented. Examples showing superlinear speedup compared to unpartitioned single-core simulation using the direct method are presented. This paper also discusses the impact of load balancing and absolute delay on simulation speedup.

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Physically based molecular device model in a transient circuit simulator

Cited by 6 publications

References 49 publications

Theoretical Efficiency of Nanostructured Graphene‐Based Photovoltaics

Theoretical Efficiency of Nanostructured Graphene‐Based Photovoltaics

Many-body theory of electronic transport in single-molecule heterojunctions

Parallel Transient Simulation of Multiphysics Circuits Using Delay-Based Partitioning

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