Metal-Insulator Transition in Nanoparticle Solids: Insights from Kinetic Monte Carlo Simulations

Qu, Luman; Vörös, Márton; Zimanyi, Gergely T.

doi:10.1038/s41598-017-06497-1

Title: Metal-Insulator Transition in Nanoparticle Solids: Insights from Kinetic Monte Carlo Simulations

Journal Article · Tue Aug 01 00:00:00 EDT 2017 · Scientific Reports

DOI: https://doi.org/10.1038/s41598-017-06497-1 · OSTI ID:1392500

Qu, Luman ^[1];

^[2]; Zimanyi, Gergely T. ^[1]

Univ. of California, Davis, CA (United States)
Argonne National Lab. (ANL), Argonne, IL (United States)

Progress has been rapid in increasing the efficiency of energy conversion in nanoparticles. However, extraction of the photo-generated charge carriers remains challenging. Encouragingly, the charge mobility has been improved recently by driving nanoparticle (NP) films across the metal-insulator transition (MIT). To simulate MIT in NP films, we developed a hierarchical Kinetic Monte Carlo transport model. Electrons transfer between neighboring NPs via activated hopping when the NP energies differ by more than an overlap energy, but transfer by a non-activated quantum delocalization, if the NP energies are closer than the overlap energy. As the overlap energy increases, emerging percolating clusters support a metallic transport across the entire film. We simulated the evolution of the temperature-dependent electron mobility. We analyzed our data in terms of two candidate models of the MIT: (a) as a Quantum Critical Transition, signaled by an effective gap going to zero; and (b) as a Quantum Percolation Transition, where a sample-spanning metallic percolation path is formed as the fraction of the hopping bonds in the transport paths is going to zero. We found that the Quantum Percolation Transition theory provides a better description of the MIT. We also observed an anomalously low gap region next to the MIT. We discuss the relevance of our results in the light of recent experimental measurements.

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Research Organization:: Argonne National Lab. (ANL), Argonne, IL (United States)

Sponsoring Organization:: NSF; USDOE

Grant/Contract Number:: AC02-06CH11357

OSTI ID:: 1392500

Journal Information:: Scientific Reports, Journal Name: Scientific Reports Journal Issue: 1 Vol. 7; ISSN 2045-2322

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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