LinReTraCe: The Linear Response Transport Centre

Pickem, Matthias; Maggio, Emanuele; Tomczak, Jan M.

doi:10.48550/arxiv.2206.06097

Cited by 2 publications

(2 citation statements)

References 75 publications

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“…implying that charge carriers have a finite lifetime τ = ℏ/(2Γ). More sophisticated approximations further include dynamical renormalizations, either limited to low-energies via the quasi-particle weight [39], or account for the full frequency dependence, e.g., within GW [40][41][42] Anderson impurity calculations [43][44][45][46], dynamical mean-field theory [29,47] or its extensions [48][49][50][51].…”

Section: Electron Transport Theorymentioning

confidence: 99%

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Resistivity saturation in semi-conducting polyacetylene molecular wires

Valli

Tomczak

2023

Preprint

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Realizing the promises of molecular electronic devices requires an understanding of transport on the nanoscale. Here, we consider a Su-Schrieffer-Heeger model for semi-conducting trans-polyacetylene molecular wires in which we endow charge carriers with a finite lifetime. The aim of this exercise is two-fold: (i) the simplicity of the model allows an insightful numerical and analytical comparison of the Landauer and Kubo linear response formalism; (ii) we distill the prototypical characteristics of charge transport through gapped mesoscopic systems and compare these to bulk semiconductors. We find that both techniques yield a residual differential conduction at low temperatures for contacted polyacetylene chains of arbitrary length—in line with the resistivity saturation in some correlated narrow-gap semiconductors. Quantitative agreement, however, is limited to not too long molecules. Indeed, while the Landauer transmission is suppressed exponentially with the system size, the Kubo response only decays hyperbolically. Our findings inform the choice of transport methodologies for the ab initio modelling of molecular devices.

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Section: Electron Transport Theorymentioning

confidence: 99%

“…(3,11,29) of Ref. [39]. Using the same procedure as above, we can crudely estimate the dependencies of the resistivity saturation regime, finding inter-band:…”

Section: Resistivity Saturation In Semi-conducting Moleculesmentioning

confidence: 99%

Resistivity saturation in semi-conducting polyacetylene molecular wires

Valli

Tomczak

2023

Preprint

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show abstract

Resistance saturation in semi-conducting polyacetylene molecular wires

Valli

Tomczak

2023

J Comput Electron

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Realizing the promises of molecular electronic devices requires an understanding of transport on the nanoscale. Here, we consider a Su-Schrieffer-Heeger model for semi-conducting trans-polyacetylene molecular wires in which we endow charge carriers with a finite lifetime. The aim of this exercise is two-fold: (i) the simplicity of the model allows an insightful numerical and analytical comparison of the Landauer and Kubo linear-response formalism; (ii) we distill the prototypical characteristics of charge transport through gapped mesoscopic systems and compare these to bulk semiconductors. We find that both techniques yield a residual differential conductance at low temperatures for contacted polyacetylene chains of arbitrary length—in line with the resistivity saturation in some correlated narrow-gap semiconductors. Quantitative agreement, however, is limited to not too long molecules. Indeed, while the Landauer transmission is suppressed exponentially with the system size, the Kubo response only decays hyperbolically. Our findings inform the choice of transport methodologies for the ab initio modelling of molecular devices.

show abstract

LinReTraCe: The Linear Response Transport Centre

Cited by 2 publications

References 75 publications

Resistivity saturation in semi-conducting polyacetylene molecular wires

Resistivity saturation in semi-conducting polyacetylene molecular wires

Resistance saturation in semi-conducting polyacetylene molecular wires

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