Journal
APPLIED PHYSICS LETTERS
Volume 94, Issue 21, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.3147189
Keywords
ab initio calculations; band structure; effective mass; electron mobility; elemental semiconductors; impurity scattering; phonons; silicon
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Funding
- National Science Foundation [ECS-0524655]
- Air Force Office of Scientific Research [422-422-4232]
- William A. and Nancy F. McMinn Endowment at Vanderbilt University
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Electron mobilities limited by phonon and ionized impurity scattering have traditionally been modeled by suppressing atomic-scale detail, relying on empirical deformation potentials and either effective-mass theory or bulk energy bands to describe electron velocities. Parameter fitting to experimental data is needed. As modern technologies require modeling of transport at the nanoscale and unprecedented materials are introduced, predictive parameter-free mobility modeling becomes necessary. Here we report the development of first-principles quantum-mechanical methods to calculate scattering rates and electronic mobilities limited by phonon and ionized-impurity scattering. We report results for n-doped silicon that are in good agreement with experiment.
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