{"title":"Unusual phase transition mechanism induced by shear strain in Si2BN planar structures and comparison with graphene: an ab-initio DFT study","authors":"Zacharias Fthenakis, Madhu Menon","doi":"10.1039/d4cp04258a","DOIUrl":null,"url":null,"abstract":"Using ab-initio methods we show that by applying shear strain, a phase transition occurs between the AB and the AA Si2BN planar sheets. Si-Si bonds stretch and bend towards the strain direction, causing an internal displacement of the remaining almost unchanged Si2BN strips. As the shear strain increases, Si-Si bonds weaken and break, while leading to new Si-Si bond formation and causing the phase transition. The planar structure is maintained throughout the application of the strain, with no buckling, a phenomenon not reported so far in other 2D materials. Performing the same calculations for graphene we show that its structural deformations are strikingly different and result in buckling.","PeriodicalId":99,"journal":{"name":"Physical Chemistry Chemical Physics","volume":"62 1","pages":""},"PeriodicalIF":2.9000,"publicationDate":"2025-01-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physical Chemistry Chemical Physics","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1039/d4cp04258a","RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
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Abstract
Using ab-initio methods we show that by applying shear strain, a phase transition occurs between the AB and the AA Si2BN planar sheets. Si-Si bonds stretch and bend towards the strain direction, causing an internal displacement of the remaining almost unchanged Si2BN strips. As the shear strain increases, Si-Si bonds weaken and break, while leading to new Si-Si bond formation and causing the phase transition. The planar structure is maintained throughout the application of the strain, with no buckling, a phenomenon not reported so far in other 2D materials. Performing the same calculations for graphene we show that its structural deformations are strikingly different and result in buckling.
期刊介绍：
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.
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