Insights into few-atom conductive bridging random access memory cells with a combined force-field/ab initio scheme

Aeschlimann, Jan; Bani-Hashemian, Mohammad Hossein; Ducry, Fabian; Emboras, Alexandros; Luisier, Mathieu

doi:10.1016/j.sse.2022.108493

Cited by 5 publications

(3 citation statements)

References 12 publications

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“…To gain insight into the electrical conductance change during the filament formation process, we have evaluated transport properties based on DFT-NEGF (non-equilibrium Green's function) formalism. Though such formalism has earlier been adopted for oxide-based memristor 56,57 , the challenge for such atomistic quantum transport simulation is the atom counts. For an oxide-based memristor, it is possible to conduct both the (classical) MD simulation and transport calculation within the same atomic structure with limited atom counts.…”

Section: Metal Atom Migration In Multilayer Mosmentioning

confidence: 99%

Atomistic description of conductive bridge formation in two-dimensional material based memristor

Mitra,

Mahapatra

2024

npj 2D Mater Appl

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In-memory computing technology built on 2D material-based nonvolatile resistive switches (aka memristors) has made great progress in recent years. It has however been debated whether such remarkable resistive switching is an inherent property of the 2D materials or if the metal electrode plays any role? Can the metal atoms penetrate through the crystalline 2D materials to form conductive filaments as observed in amorphous oxide-based memristors? To find answers, here we investigate MoS2 and h-BN-based devices with electrochemically passive and active (metal) electrodes using reactive molecular dynamics with a charge equilibration approach. We find that the SET and RESET processes in active electrode-based multilayer devices involve the formation and disruption of metal filaments linking the two electrodes exclusively through the grain boundaries, the configuration of which affects the volatility of the resistive switching. Whereas the switching mechanisms in passive electrode-based devices require the formation of interlayer B-N bonds and popping of the S atom to the Mo plane at the point defects. We also show that metal atom adsorption at the point defects causes resistive switching in monolayer MoS2. Our atomic-level understanding provides explanations to the apparently contradictory experimental findings and enables defect-engineering guidelines in 2D materials for such disruptive technology.

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Section: Metal Atom Migration In Multilayer Mosmentioning

confidence: 99%

Atomistic description of conductive bridge formation in two-dimensional material based memristor

Mitra,

Mahapatra

2024

npj 2D Mater Appl

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“…At present, various computational methods are available, e.g., density functional theory (DFT), first-principles molecular dynamics (FPMD), , reactive MD, , kinetic Monte Carlo (KMC), ,,,,, phase field method (PF), , finite element method (FEM), ,,, and multiscale simulation method to investigate CF growth in ECM systems or supply I – V information on ECM systems. Among them, the first-principles , or reactive , MD simulations have their advantages in providing microscopic information on ECM systems on the atomic scale, such as evolutionary active metal coordination ,,, and charge distribution of nanoclusters or electrode surfaces during cluster formation or filament growth.…”

mentioning

confidence: 99%

“…Their simulation results are difficult to compare with experimental results on the large scale. The PF method , or FEM ,,, ignores detailed structural information inside ECM devices but can supply comparable I – V information to experimental observation. At this stage, the coarse-grained KMC simulations can overcome the temporal and spatial limitation compared to atomistic-scale MD simulations and try their best to approach the real ECM systems.…”

mentioning

confidence: 99%

Computational Study on Filament Growth Dynamics in Microstructure-Controlled Storage Media of Resistive Switching Memories

Chen

2023

ACS Nano

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The filament growth processes, crucial to the performance of nanodevices like resistive switching memories, have been widely investigated to realize the device optimization. With the combination of kinetic Monte Carlo (KMC) simulations and the restrictive percolation model, three different growth modes in electrochemical metallization (ECM) cells were dynamically reproduced, and an important parameter, the relative nucleation distance, was theoretically defined to measure different growth modes quantitatively; hence their transition can be well described. In our KMC simulations, the inhomogeneity of storage medium is realized through introducing evolutionary void versus non-void sites within it to mimic the real nucleation during filament growth. Finally, the renormalization group method was used in the percolation model to analytically illustrate void-concentration-dependent growth mode transition, fitting KMC simulation results quite well. Our study found that the nanostructure of the medium can dominate the filament growth dynamics, as the simulation images as well as the analytical results are consistent with experiments results. Our study spotlights a vital and intrinsic factor, void concentration (relative to defects, grains, or nanopores) of a storage medium, in inducing filament growth mode transition within ECM cells. This theoretically proves a mechanism to tune performance of ECM systems that controlling microstructures of the storage media can dominate the filament growth dynamics, indicating an accessible strategy, nanostructure processing, for device optimization of ECM memristors.

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Density functional theory and molecular dynamics simulations for resistive switching research

Villena,

Kaya,

Schwingenschlögl

et al. 2024

Materials Science and Engineering: R: Reports

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Insights into few-atom conductive bridging random access memory cells with a combined force-field/ab initio scheme

Cited by 5 publications

References 12 publications

Atomistic description of conductive bridge formation in two-dimensional material based memristor

Atomistic description of conductive bridge formation in two-dimensional material based memristor

Computational Study on Filament Growth Dynamics in Microstructure-Controlled Storage Media of Resistive Switching Memories

Density functional theory and molecular dynamics simulations for resistive switching research

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