{"title":"尺寸和形状对Si纳米颗粒热力学和电子性能的影响","authors":"Nguyen Trong Tam, Le Thu Lam, Ho Khac Hieu","doi":"10.1007/s11051-025-06378-z","DOIUrl":null,"url":null,"abstract":"<div><p>The effects of particle size and shape on the thermodynamic and electronic properties of silicon (Si) nanoparticles are systematically examined using the bond energy model and the tight-binding approximation. Analytical expressions are developed to describe the melting temperature, Debye temperature, band gap energy, valence-band maximum, and conduction-band minimum as explicit functions of the size and shape of nanoparticles. The obtained results have been applied to perform numerical calculations for Si semiconductor nanoparticles up to 30 nm of size with various shapes. Our theoretical predictions are compared with those of experimental measurements showing good agreement. These findings highlight the crucial influence of size and shape on the thermophysical and electronic behavior of Si nanoparticles, offering valuable insights for their tailored design in advanced nanotechnological applications.</p></div>","PeriodicalId":653,"journal":{"name":"Journal of Nanoparticle Research","volume":"27 7","pages":""},"PeriodicalIF":2.6000,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Size and shape effects on thermodynamic and electronic properties of Si nanoparticles\",\"authors\":\"Nguyen Trong Tam, Le Thu Lam, Ho Khac Hieu\",\"doi\":\"10.1007/s11051-025-06378-z\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>The effects of particle size and shape on the thermodynamic and electronic properties of silicon (Si) nanoparticles are systematically examined using the bond energy model and the tight-binding approximation. Analytical expressions are developed to describe the melting temperature, Debye temperature, band gap energy, valence-band maximum, and conduction-band minimum as explicit functions of the size and shape of nanoparticles. The obtained results have been applied to perform numerical calculations for Si semiconductor nanoparticles up to 30 nm of size with various shapes. Our theoretical predictions are compared with those of experimental measurements showing good agreement. These findings highlight the crucial influence of size and shape on the thermophysical and electronic behavior of Si nanoparticles, offering valuable insights for their tailored design in advanced nanotechnological applications.</p></div>\",\"PeriodicalId\":653,\"journal\":{\"name\":\"Journal of Nanoparticle Research\",\"volume\":\"27 7\",\"pages\":\"\"},\"PeriodicalIF\":2.6000,\"publicationDate\":\"2025-06-26\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Nanoparticle Research\",\"FirstCategoryId\":\"88\",\"ListUrlMain\":\"https://link.springer.com/article/10.1007/s11051-025-06378-z\",\"RegionNum\":4,\"RegionCategory\":\"材料科学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q3\",\"JCRName\":\"CHEMISTRY, MULTIDISCIPLINARY\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Nanoparticle Research","FirstCategoryId":"88","ListUrlMain":"https://link.springer.com/article/10.1007/s11051-025-06378-z","RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q3","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
Size and shape effects on thermodynamic and electronic properties of Si nanoparticles
The effects of particle size and shape on the thermodynamic and electronic properties of silicon (Si) nanoparticles are systematically examined using the bond energy model and the tight-binding approximation. Analytical expressions are developed to describe the melting temperature, Debye temperature, band gap energy, valence-band maximum, and conduction-band minimum as explicit functions of the size and shape of nanoparticles. The obtained results have been applied to perform numerical calculations for Si semiconductor nanoparticles up to 30 nm of size with various shapes. Our theoretical predictions are compared with those of experimental measurements showing good agreement. These findings highlight the crucial influence of size and shape on the thermophysical and electronic behavior of Si nanoparticles, offering valuable insights for their tailored design in advanced nanotechnological applications.
期刊介绍：
The objective of the Journal of Nanoparticle Research is to disseminate knowledge of the physical, chemical and biological phenomena and processes in structures that have at least one lengthscale ranging from molecular to approximately 100 nm (or submicron in some situations), and exhibit improved and novel properties that are a direct result of their small size.
Nanoparticle research is a key component of nanoscience, nanoengineering and nanotechnology.
The focus of the Journal is on the specific concepts, properties, phenomena, and processes related to particles, tubes, layers, macromolecules, clusters and other finite structures of the nanoscale size range. Synthesis, assembly, transport, reactivity, and stability of such structures are considered. Development of in-situ and ex-situ instrumentation for characterization of nanoparticles and their interfaces should be based on new principles for probing properties and phenomena not well understood at the nanometer scale. Modeling and simulation may include atom-based quantum mechanics; molecular dynamics; single-particle, multi-body and continuum based models; fractals; other methods suitable for modeling particle synthesis, assembling and interaction processes. Realization and application of systems, structures and devices with novel functions obtained via precursor nanoparticles is emphasized. Approaches may include gas-, liquid-, solid-, and vacuum-based processes, size reduction, chemical- and bio-self assembly. Contributions include utilization of nanoparticle systems for enhancing a phenomenon or process and particle assembling into hierarchical structures, as well as formulation and the administration of drugs. Synergistic approaches originating from different disciplines and technologies, and interaction between the research providers and users in this field, are encouraged.
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