An atomistic model for the simulation of acoustic phonons, strain distribution, and Gruneisen coefficients in zinc-blende semiconductors

Author

• Olga L. Lazarenkova, Jet Propulsion Laboratory, California Institute of Technology
• Paul von Allmen, Jet Propulsion Laboratory, California Institute of Technology
• Fabiano Oyafuso, Jet Propulsion Laboratory, California Institute of Technology
• Seungwon Lee, Jet Propulsion Laboratory, California Institute of Technology
• Gerhard Klimeck, Jet Propulsion Laboratory, California Institute of Technology; Network for Computational Nanotechnology, Electrical and Computer Engineering, Purdue UniversityFollow

Abstract

An accurate modeling of phonons, strain distributions, and Gr¨uneisen coefficients is essential for the qualitative and quantitative design of modern nanoelectronic and nanooptoelectronic devices. The challenge is the development of a model that fits within an atomistic representation of the overall crystal yet remains computationally tractable. A simple model for introducing the anharmonicity of the interatomic potential into the Keating two-parameter valence-force-field model is developed. The new method is used for the calculation of acoustic phonon and strain effects in zinc-blende semiconductors. The model is fitted to the Gr¨uneisen coefficients for long-wavelength acoustic phonons and reproduces the response to strain throughout the Brillouin zone in reasonable agreement with experiment.

Keywords

Anharmonicity; Phonons; Strain; Gr¨uneisen coefficient; InAs; GaAs

Date of this Version

5-6-2004

Recommended Citation

Lazarenkova, Olga L.; von Allmen, Paul; Oyafuso, Fabiano; Lee, Seungwon; and Klimeck, Gerhard, "An atomistic model for the simulation of acoustic phonons, strain distribution, and Gruneisen coefficients in zinc-blende semiconductors" (2004). Birck and NCN Publications. Paper 197.
https://docs.lib.purdue.edu/nanopub/197