{"title":"MemriSim：模拟氧化物忆阻器中电子传输的理论框架","authors":"Shuwei Zhai , Wenjin Gao , Guoxiang Zhi , Tianzhao Li , Wenzhen Dou , Miao Zhou","doi":"10.1016/j.cpc.2024.109375","DOIUrl":null,"url":null,"abstract":"<div><div>We have developed a theoretical framework MemriSim for simulating the resistive switching behaviors of oxide memristors. MemriSim comprises two major parts, i) structural evolution of oxygen vacancies during conductive filament formation/rupture by kinetic Monte Carlo (kMC) algorithm, and ii) transport calculations based on the scenario of electron tunneling and thermionic emission with the kMC derived structures. As prototype probes, we have computed the current-voltage (I-V) curves of HfO<sub>2</sub> and TaO<sub>x</sub> based memristors and compared the results with experimental measurements, which show perfect agreement. By tuning the physical parameters, MemriSim can describe resistive switching devices with different oxide layers and metal electrodes. In addition, the pulse transient current can also be simulated by considering the transient response of RLC circuit. The developed framework not only provides a general approach for understanding the fundamental mechanism of resistive switching in oxides, but also opens up new opportunities for designing and optimizing memristor-based architectures for nonvolatile memory, logic-in-memory and neuromorphic computing.</div><div>Program summary</div><div>Program Title: MemriSim.</div><div>CPC Library link to program files: <span><span>https://doi.org/10.17632/8gbbgf8z49.1</span><svg><path></path></svg></span></div><div>Licensing provisions: GPLv2.</div><div>Programming language: C++.</div><div>Supplementary material: Supplementary material is available.</div><div>Nature of problem: A general framework for simulating the resistive switching properties of oxide-based memristors; generate the structure of oxide layer during filament formation/rupture; calculate the I-V curves of memristive device; simulate the pulse transient current; predict the resistive switching performance of new devices.</div><div>Solution method: The framework uses kMC algorithm for structural evolution, the electric field inside oxide layer is computed by the Poisson's equation, and the transport calculation is based on electron tunneling and thermionic emission.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"306 ","pages":"Article 109375"},"PeriodicalIF":7.2000,"publicationDate":"2024-09-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"MemriSim: A theoretical framework for simulating electron transport in oxide memristors\",\"authors\":\"Shuwei Zhai , Wenjin Gao , Guoxiang Zhi , Tianzhao Li , Wenzhen Dou , Miao Zhou\",\"doi\":\"10.1016/j.cpc.2024.109375\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>We have developed a theoretical framework MemriSim for simulating the resistive switching behaviors of oxide memristors. MemriSim comprises two major parts, i) structural evolution of oxygen vacancies during conductive filament formation/rupture by kinetic Monte Carlo (kMC) algorithm, and ii) transport calculations based on the scenario of electron tunneling and thermionic emission with the kMC derived structures. As prototype probes, we have computed the current-voltage (I-V) curves of HfO<sub>2</sub> and TaO<sub>x</sub> based memristors and compared the results with experimental measurements, which show perfect agreement. By tuning the physical parameters, MemriSim can describe resistive switching devices with different oxide layers and metal electrodes. In addition, the pulse transient current can also be simulated by considering the transient response of RLC circuit. The developed framework not only provides a general approach for understanding the fundamental mechanism of resistive switching in oxides, but also opens up new opportunities for designing and optimizing memristor-based architectures for nonvolatile memory, logic-in-memory and neuromorphic computing.</div><div>Program summary</div><div>Program Title: MemriSim.</div><div>CPC Library link to program files: <span><span>https://doi.org/10.17632/8gbbgf8z49.1</span><svg><path></path></svg></span></div><div>Licensing provisions: GPLv2.</div><div>Programming language: C++.</div><div>Supplementary material: Supplementary material is available.</div><div>Nature of problem: A general framework for simulating the resistive switching properties of oxide-based memristors; generate the structure of oxide layer during filament formation/rupture; calculate the I-V curves of memristive device; simulate the pulse transient current; predict the resistive switching performance of new devices.</div><div>Solution method: The framework uses kMC algorithm for structural evolution, the electric field inside oxide layer is computed by the Poisson's equation, and the transport calculation is based on electron tunneling and thermionic emission.</div></div>\",\"PeriodicalId\":285,\"journal\":{\"name\":\"Computer Physics Communications\",\"volume\":\"306 \",\"pages\":\"Article 109375\"},\"PeriodicalIF\":7.2000,\"publicationDate\":\"2024-09-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Computer Physics Communications\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0010465524002984\",\"RegionNum\":2,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q1\",\"JCRName\":\"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Computer Physics Communications","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0010465524002984","RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS","Score":null,"Total":0}
MemriSim: A theoretical framework for simulating electron transport in oxide memristors
We have developed a theoretical framework MemriSim for simulating the resistive switching behaviors of oxide memristors. MemriSim comprises two major parts, i) structural evolution of oxygen vacancies during conductive filament formation/rupture by kinetic Monte Carlo (kMC) algorithm, and ii) transport calculations based on the scenario of electron tunneling and thermionic emission with the kMC derived structures. As prototype probes, we have computed the current-voltage (I-V) curves of HfO2 and TaOx based memristors and compared the results with experimental measurements, which show perfect agreement. By tuning the physical parameters, MemriSim can describe resistive switching devices with different oxide layers and metal electrodes. In addition, the pulse transient current can also be simulated by considering the transient response of RLC circuit. The developed framework not only provides a general approach for understanding the fundamental mechanism of resistive switching in oxides, but also opens up new opportunities for designing and optimizing memristor-based architectures for nonvolatile memory, logic-in-memory and neuromorphic computing.
Program summary
Program Title: MemriSim.
CPC Library link to program files: https://doi.org/10.17632/8gbbgf8z49.1
Licensing provisions: GPLv2.
Programming language: C++.
Supplementary material: Supplementary material is available.
Nature of problem: A general framework for simulating the resistive switching properties of oxide-based memristors; generate the structure of oxide layer during filament formation/rupture; calculate the I-V curves of memristive device; simulate the pulse transient current; predict the resistive switching performance of new devices.
Solution method: The framework uses kMC algorithm for structural evolution, the electric field inside oxide layer is computed by the Poisson's equation, and the transport calculation is based on electron tunneling and thermionic emission.
期刊介绍：
The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper.
Computer Programs in Physics (CPiP)
These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged.
Computational Physics Papers (CP)
These are research papers in, but are not limited to, the following themes across computational physics and related disciplines.
mathematical and numerical methods and algorithms;
computational models including those associated with the design, control and analysis of experiments; and
algebraic computation.
Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.
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