High-Throughput Computational Discovery of Inverted Resistive Switching in Two-Dimensional Materials

Abstract

Atomristors, non-volatile resistive switching devices based on two-dimensional (2D) monolayers, are promising building blocks for energy-efficient memory and neuromorphic computing. However, their design remains restricted to a few materials such as MoS2 and h-BN, limiting functional diversity and design flexibility. Here, a high-throughput computational framework combining density functional theory, machine-learning molecular dynamics, and quantum transport simulations screens about 2,900 exfoliable monolayers for vacancy-mediated resistive switching, identifying 17 thermally stable candidates in two mechanistically distinct classes. In Class 1 monolayers, such as GaS, Au adsorption at the native vacancy introduces conducting states, switching the insulating monolayer from a high- to a low-resistance state (HRS-to-LRS). Class 2 monolayers, comprising ionically bonded metal oxyhalides and nitrohalides such as BiOCl, exhibit previously unreported inverted switching. Vacancy-released electrons delocalize and push the Fermi level into the conduction band, placing the device natively in the LRS; Au adsorption re-localizes these carriers and returns the Fermi level to the gap, driving LRS-to-HRS switching. Quantum transport simulations confirm both mechanisms, while migration-barrier calculations identify the electrode-2D separation as a key parameter governing Au migration and the resistance window. These findings expand the atomristor landscape and establish complementary switching as a design paradigm for multifunctional memory and neuromorphic hardware.

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Cite

BibTeX RIS

BibTeX

@misc{mitra2026highthroughput,
  title = {{High-Throughput Computational Discovery of Inverted Resistive Switching in Two-Dimensional Materials}},
  author = {Sanchali Mitra and Arnab Kabiraj and Benjamin W. J. Chen and Han Zhang and Haiyu Meng and Shi-Jun Liang and C. S. Lau and Lei Shen and Lain-Jong Li and Kah-Wee Ang and Yee Sin Ang},
  howpublished = {arXiv},
  year = {2026},
  month = sep,
  doi = {10.48550/arxiv.2609.03578},
  eprint = {2609.03578},
  archivePrefix = {arXiv},
  url = {https://arxiv.org/abs/2609.03578},
  note = {CC BY-NC-ND 4.0},
}

RIS

TY  - UNPB
TI  - High-Throughput Computational Discovery of Inverted Resistive Switching in Two-Dimensional Materials
AU  - Sanchali Mitra
AU  - Arnab Kabiraj
AU  - Benjamin W. J. Chen
AU  - Han Zhang
AU  - Haiyu Meng
AU  - Shi-Jun Liang
AU  - C. S. Lau
AU  - Lei Shen
AU  - Lain-Jong Li
AU  - Kah-Wee Ang
AU  - Yee Sin Ang
PY  - 2026
DA  - 2026/09/03
PB  - arXiv
DO  - 10.48550/arxiv.2609.03578
UR  - https://arxiv.org/abs/2609.03578
AB  - Atomristors, non-volatile resistive switching devices based on two-dimensional (2D) monolayers, are promising building blocks for energy-efficient memory and neuromorphic computing. However, their design remains restricted to a few materials such as MoS2 and h-BN, limiting functional diversity and design flexibility. Here, a high-throughput computational framework combining density functional theory, machine-learning molecular dynamics, and quantum transport simulations screens about 2,900 exfoliable monolayers for vacancy-mediated resistive switching, identifying 17 thermally stable candidates in two mechanistically distinct classes. In Class 1 monolayers, such as GaS, Au adsorption at the native vacancy introduces conducting states, switching the insulating monolayer from a high- to a low-resistance state (HRS-to-LRS). Class 2 monolayers, comprising ionically bonded metal oxyhalides and nitrohalides such as BiOCl, exhibit previously unreported inverted switching. Vacancy-released electrons delocalize and push the Fermi level into the conduction band, placing the device natively in the LRS; Au adsorption re-localizes these carriers and returns the Fermi level to the gap, driving LRS-to-HRS switching. Quantum transport simulations confirm both mechanisms, while migration-barrier calculations identify the electrode-2D separation as a key parameter governing Au migration and the resistance window. These findings expand the atomristor landscape and establish complementary switching as a design paradigm for multifunctional memory and neuromorphic hardware.
ER  -

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