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Molecular dynamics simulations of thermal transport in isotopically modulated semiconductor nanostructures
Author(s) -
Frieling Rafael,
Eon Soizic,
Wolf Dietrich,
Bracht Hartmut
Publication year - 2016
Publication title -
physica status solidi (a)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.532
H-Index - 104
eISSN - 1862-6319
pISSN - 1862-6300
DOI - 10.1002/pssa.201532469
Subject(s) - thermal conductivity , silicon , materials science , semiconductor , thermoelectric effect , thermoelectric materials , boltzmann equation , doping , germanium , condensed matter physics , chemical physics , thermodynamics , optoelectronics , chemistry , composite material , physics
Abstract In this paper, we investigate the effect of isotopic modulation on the thermal conductivity of semiconductor nanostructures. The isotope doping is of particular interest for the application of semiconductors as thermoelectric materials as it leaves the electronic properties practically unaffected while the phononic transport is retarded. This approach could increase the figure of merit of thermoelectric generators by decreasing the thermal conductivity of semiconductors. We use non‐equilibrium molecular dynamics simulations to examine thermal transport in isotopically engineered semiconductors. The temperature profiles along the sample region deduced from the simulations allow the extraction of thermal conductivities. The reliability of the MD‐predicted thermal conductivities is studied by analyzing the influence of the input parameters on the results. The first set of samples are isotopically modified silicon samples. The influence of temperature, isotopic composition, and ordering of isotopic defects on the thermal conductivity of silicon is studied. The second material system under investigation is silicon germanium alloys. The influence of isotopic modulation on the thermal conductivity of Si–Ge alloys is examined for varying chemical composition. The thermal conductivities predicted by MD are compared to results derived from the solution of the Boltzmann transport equation in the relaxation time approach.