Modeling phonons in nanomaterials

L. Lindsay, T. Pandey

Research output: Chapter in Book/Report/Conference proceedingChapterpeer-review

Abstract

The vibrational properties of nanomaterials play fundamentally important roles in determining their stability and various functionalities, from rippling of otherwise flat two-dimensional (2D) monolayers to the extreme thermal transport behaviors observed in one-dimensional (1D) and 2D carbon-based systems. Here we discuss modeling efforts to understand how phonons in lower dimensional materials differ from those in bulk, and how these behaviors manifest in their unusual properties. In particular, this chapter gives a heavy focus to calculations of phonon dynamics, interactions, and lattice thermal transport in 1D chains and nanotubes, 2D monolayers, and van der Waals coupled bulk materials from first principles methods. This chapter will discuss important phonon calculation details related to nanomaterials with examples and discussions providing both historical and modern perspectives.

Original languageEnglish
Title of host publicationModeling, Characterization, and Production of Nanomaterials
Subtitle of host publicationElectronics, Photonics, and Energy Applications, Second Edition
PublisherElsevier
Pages125-149
Number of pages25
ISBN (Electronic)9780128199053
ISBN (Print)9780128199190
DOIs
StatePublished - Jan 1 2022

Keywords

  • Boltzmann transport
  • First principles
  • Nanoscale
  • Phonons
  • Thermal conductivity

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