Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles

Farrell, H H; Van Siclen, C D

doi:10.1116/1.2748415

Title: Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles

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Abstract

Current models for the cohesive energy of nanoparticles generally predict a linear dependence on the inverse particle diameter for spherical clusters, or, equivalently, on the inverse of the cube root of the number of atoms in the cluster. Although this is generally true for metals, we find that for the group IV semiconductors, C, Si and Ge, this linear dependence does not hold. Instead, using first principles, density functional theory calculations to calculate the binding energy of these materials, we find a quadratic dependence on the inverse of the particle size. Similar results have also been obtained for the metallic group IV elements Sn and Pb. This is in direct contradiction to current assumptions. Further, as a consequence of this quadratic behavior, the vapor pressure of semiconductor nanoparticles rises more slowly with decreasing size than would be expected. In addition, the melting point of these nanoparticles will experience less suppression than experienced by metal nanoparticles with comparable bulk binding energies. This non-linearity also affects sintering or Ostwald ripening behavior of these nanoparticles as well as other physical properties that depend on the nanoparticle binding energy. The reason for this variation in size dependence involves the covalent nature of the bondingmore »« less

Authors:: Farrell, H H; Van Siclen, C D

Publication Date:: Sun Jul 01 00:00:00 EDT 2007

Research Org.:: Idaho National Lab. (INL), Idaho Falls, ID (United States)

Sponsoring Org.:: DOE - SC

OSTI Identifier:: 917075

Report Number(s):: INL/JOU-07-12974
Journal ID: ISSN 0734-211X; JVTBD9; TRN: US0804428

DOE Contract Number:: DE-AC07-99ID-13727

Resource Type:: Journal Article

Journal Name:: Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures

Additional Journal Information:: Journal Volume: 4; Journal Issue: 07/2007; Journal ID: ISSN 0734-211X

Country of Publication:: United States

Language:: English

Subject:: 72 - PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; ATOMS; BINDING ENERGY; BONDING; FUNCTIONALS; MELTING POINTS; PARTICLE SIZE; PHYSICAL PROPERTIES; RIPENING; SINTERING; VAPOR PRESSURE; binding energy; group IV elements; group IV semiconductors; quadratic behavior; vapor pressure

Citation Formats


                    Farrell, H H, and Van Siclen, C D. Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles.  United States: N. p., 2007. 
        Web.  doi:10.1116/1.2748415.

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                    Farrell, H H, & Van Siclen, C D. Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles.  United States.  https://doi.org/10.1116/1.2748415

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                    Farrell, H H, and Van Siclen, C D. 2007.  
        "Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles".  United States.  https://doi.org/10.1116/1.2748415.

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@article{osti_917075,

  title        = {Binding Energy, Vapor Pressure and Melting Point of Semiconductor Nanoparticles},

  author       = {Farrell, H H and Van Siclen, C D},

  abstractNote = {Current models for the cohesive energy of nanoparticles generally predict a linear dependence on the inverse particle diameter for spherical clusters, or, equivalently, on the inverse of the cube root of the number of atoms in the cluster. Although this is generally true for metals, we find that for the group IV semiconductors, C, Si and Ge, this linear dependence does not hold. Instead, using first principles, density functional theory calculations to calculate the binding energy of these materials, we find a quadratic dependence on the inverse of the particle size. Similar results have also been obtained for the metallic group IV elements Sn and Pb. This is in direct contradiction to current assumptions. Further, as a consequence of this quadratic behavior, the vapor pressure of semiconductor nanoparticles rises more slowly with decreasing size than would be expected. In addition, the melting point of these nanoparticles will experience less suppression than experienced by metal nanoparticles with comparable bulk binding energies. This non-linearity also affects sintering or Ostwald ripening behavior of these nanoparticles as well as other physical properties that depend on the nanoparticle binding energy. The reason for this variation in size dependence involves the covalent nature of the bonding in semiconductors, and even in the “poor” metals. Therefore, it is expected that this result will hold for compound semiconductors as well as the elemental semiconductors.},

  doi          = {10.1116/1.2748415},

  url          = {https://www.osti.gov/biblio/917075},
  journal      = {Journal of Vacuum Science and Technology B: Microelectronics and Nanometer Structures},

  issn         = {0734-211X},

  number       = 07/2007,

  volume       = 4,

  place        = {United States},

  year         = {Sun Jul 01 00:00:00 EDT 2007},

  month        = {Sun Jul 01 00:00:00 EDT 2007}

}

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