{"title":"Engineering Point Defects in MoS\\({}_{\\textbf{2}}\\) for Tailored Material Properties Using Large Language Models","authors":"Abdalaziz Al-Maeeni, Denis Derkach, Andrey Ustyuzhanin","doi":"10.3103/S002713492470228X","DOIUrl":null,"url":null,"abstract":"<p>The tunability of physical properties in transition metal dichalcogenides (TMDCs) through point defect engineering offers significant potential for the development of next-generation optoelectronic and high-tech applications. Building upon prior work on machine learning-driven material design, this study focuses on the systematic introduction and manipulation of point defects in MoS<span>\\({}_{2}\\)</span> to tailor their properties. Leveraging a comprehensive dataset generated via density functional theory (DFT) calculations, we explore the effects of various defect types and concentrations on the material characteristics of TMDCs. Our methodology integrates the use of pretrained large language models to generate defect configurations, enabling efficient predictions of defect-induced property modifications. This research differs from traditional methods of material generation and discovery by utilizing the latest advances in transformer model architecture, which have proven to be efficient and accurate discrete predictors. In contrast to high-throughput methods where configurations are generated randomly and then screened based on their physical properties, our approach not only enhances the understanding of defect-property relationships in TMDCs but also provides a robust framework for designing materials with bespoke properties. This facilitates the advancement of materials science and technology.</p>","PeriodicalId":711,"journal":{"name":"Moscow University Physics Bulletin","volume":"79 2 supplement","pages":"S818 - S827"},"PeriodicalIF":0.4000,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Moscow University Physics Bulletin","FirstCategoryId":"101","ListUrlMain":"https://link.springer.com/article/10.3103/S002713492470228X","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
The tunability of physical properties in transition metal dichalcogenides (TMDCs) through point defect engineering offers significant potential for the development of next-generation optoelectronic and high-tech applications. Building upon prior work on machine learning-driven material design, this study focuses on the systematic introduction and manipulation of point defects in MoS\({}_{2}\) to tailor their properties. Leveraging a comprehensive dataset generated via density functional theory (DFT) calculations, we explore the effects of various defect types and concentrations on the material characteristics of TMDCs. Our methodology integrates the use of pretrained large language models to generate defect configurations, enabling efficient predictions of defect-induced property modifications. This research differs from traditional methods of material generation and discovery by utilizing the latest advances in transformer model architecture, which have proven to be efficient and accurate discrete predictors. In contrast to high-throughput methods where configurations are generated randomly and then screened based on their physical properties, our approach not only enhances the understanding of defect-property relationships in TMDCs but also provides a robust framework for designing materials with bespoke properties. This facilitates the advancement of materials science and technology.
期刊介绍:
Moscow University Physics Bulletin publishes original papers (reviews, articles, and brief communications) in the following fields of experimental and theoretical physics: theoretical and mathematical physics; physics of nuclei and elementary particles; radiophysics, electronics, acoustics; optics and spectroscopy; laser physics; condensed matter physics; chemical physics, physical kinetics, and plasma physics; biophysics and medical physics; astronomy, astrophysics, and cosmology; physics of the Earth’s, atmosphere, and hydrosphere.