{"title":"A theoretical study of surface lithium effects on the [111] SiC nanowires as anode materials.","authors":"Xin Tang, Wanjun Yan, Tinghong Gao, Junjie Wang, Yutao Liu, Xinmao Qin","doi":"10.1007/s00894-024-06043-7","DOIUrl":null,"url":null,"abstract":"<p><strong>Context: </strong>Silicon carbide nanowires (SiCNWs) are considered a promising alternative material for application in lithium-ion batteries, with researchers striving to develop new electrode materials that exhibit high capacity and high charge/discharge rate performance. To gain a deeper understanding of the application of SiCNWs in semiconductor material science and energy supply fields, we investigated the effects of nanoscale and surface lithiation on the electrical and mechanical properties of SiCNWs grown along the [111] direction. First-principles calculation was used to study their geometries, electronic structures, and associated electrochemical properties. Herein, we considered SiCNWs with full hydrogen passivation, full lithium passivation, and mixed passivation at different sizes. The formation energy indicates that the stability of SiCNWs increases with the increasing diameter, and the surface-lithiated SiC nanowires (Li-SiCNWs) are found to be energetically stable. The mixed passivated SiCNWs exhibit the properties of indirect band gap with the increase of lithium atoms on the surface, while the fully lithium passivated nanowires exhibit metallic behavior. Charge analysis shows that a portion of the electrons on the lithium atoms are transferred to the surface atoms of the nanowires and electrons prefer to cluster more near the C atoms. Additionally, Li-SiCNWs still have good mechanical resistance during the lithiation process. The stable open-circuit voltage range and theoretical capacity of these SiCNWs indicate their suitability as anode materials.</p><p><strong>Method: </strong>In this study, Materials Studio 8.0 was used to construct the models of the SiCNWs. And all the density functional theory (DFT) calculations were performed by the Vienna ab initio Simulation Package (VASP). The self-consistent field calculations are performed over a Monkhorst-Pack net of 1 × 1 × 6 k-points. The energy convergence criteria for the self-consistent field calculation were set to 10<sup>-5</sup> eV/atom with a cutoff energy of 400 eV.</p>","PeriodicalId":651,"journal":{"name":"Journal of Molecular Modeling","volume":null,"pages":null},"PeriodicalIF":2.1000,"publicationDate":"2024-07-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Molecular Modeling","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1007/s00894-024-06043-7","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"BIOCHEMISTRY & MOLECULAR BIOLOGY","Score":null,"Total":0}
引用次数: 0
Abstract
Context: Silicon carbide nanowires (SiCNWs) are considered a promising alternative material for application in lithium-ion batteries, with researchers striving to develop new electrode materials that exhibit high capacity and high charge/discharge rate performance. To gain a deeper understanding of the application of SiCNWs in semiconductor material science and energy supply fields, we investigated the effects of nanoscale and surface lithiation on the electrical and mechanical properties of SiCNWs grown along the [111] direction. First-principles calculation was used to study their geometries, electronic structures, and associated electrochemical properties. Herein, we considered SiCNWs with full hydrogen passivation, full lithium passivation, and mixed passivation at different sizes. The formation energy indicates that the stability of SiCNWs increases with the increasing diameter, and the surface-lithiated SiC nanowires (Li-SiCNWs) are found to be energetically stable. The mixed passivated SiCNWs exhibit the properties of indirect band gap with the increase of lithium atoms on the surface, while the fully lithium passivated nanowires exhibit metallic behavior. Charge analysis shows that a portion of the electrons on the lithium atoms are transferred to the surface atoms of the nanowires and electrons prefer to cluster more near the C atoms. Additionally, Li-SiCNWs still have good mechanical resistance during the lithiation process. The stable open-circuit voltage range and theoretical capacity of these SiCNWs indicate their suitability as anode materials.
Method: In this study, Materials Studio 8.0 was used to construct the models of the SiCNWs. And all the density functional theory (DFT) calculations were performed by the Vienna ab initio Simulation Package (VASP). The self-consistent field calculations are performed over a Monkhorst-Pack net of 1 × 1 × 6 k-points. The energy convergence criteria for the self-consistent field calculation were set to 10-5 eV/atom with a cutoff energy of 400 eV.
期刊介绍:
The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling.
Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry.
Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.