First-principles calculations reveal controlling principles for carrier mobilities in semiconductors

Wu, Yu -Ning; Zhang, Xiaoguang; Pantelides, Sokrates T.

doi:10.1088/0268-1242/31/11/115016

Title: First-principles calculations reveal controlling principles for carrier mobilities in semiconductors

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Abstract

It has long been believed that carrier mobilities in semiconductors can be calculated by Fermi s golden rule (Born approximation). Phenomenological models for scattering amplitudes are typically used for engineering- level device modeling. Here we introduce a parameter-free, first-principles approach based on complex- wavevector energy bands that does not invoke the Born approximation. We show that phonon-limited mobility is controlled by low-resistivity percolation paths and that in ionized-impurity scattering one must account for the effect of the screening charge, which cancels most of the Coulomb tail.Finally, calculated electron mobilities in silicon are in agreement with experimental data.

Authors:

Wu, Yu -Ning ^[1]; Zhang, Xiaoguang ^[1]; Pantelides, Sokrates T. ^[2]; Oak Ridge National Lab. ^[3]

Univ. of Florida, Gainesville, FL (United States)
Vanderbilt Univ., Nashville, TN (United States)
(ORNL), Oak Ridge, TN (United States)

Publication Date:: Tue Oct 11 00:00:00 EDT 2016

Research Org.:: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences (CNMS)

Sponsoring Org.:: USDOE Office of Science (SC)

OSTI Identifier:: 1350918

Grant/Contract Number:: AC05-00OR22725

Resource Type:: Accepted Manuscript

Journal Name:: Semiconductor Science and Technology

Additional Journal Information:: Journal Volume: 31; Journal Issue: 11; Journal ID: ISSN 0268-1242

Publisher:: IOP Publishing

Country of Publication:: United States

Language:: English

Subject:: 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; semiconductors; electron scattering; carrier mobility

Citation Formats


                    Wu, Yu -Ning, Zhang, Xiaoguang, Pantelides, Sokrates T., and Oak Ridge National Lab. First-principles calculations reveal controlling principles for carrier mobilities in semiconductors.  United States: N. p., 2016. 
Web.  doi:10.1088/0268-1242/31/11/115016.

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                    Wu, Yu -Ning, Zhang, Xiaoguang, Pantelides, Sokrates T., & Oak Ridge National Lab. First-principles calculations reveal controlling principles for carrier mobilities in semiconductors.  United States.  https://doi.org/10.1088/0268-1242/31/11/115016

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                    Wu, Yu -Ning, Zhang, Xiaoguang, Pantelides, Sokrates T., and Oak Ridge National Lab. Tue .  
"First-principles calculations reveal controlling principles for carrier mobilities in semiconductors".  United States.  https://doi.org/10.1088/0268-1242/31/11/115016.  https://www.osti.gov/servlets/purl/1350918.

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@article{osti_1350918,

  title        = {First-principles calculations reveal controlling principles for carrier mobilities in semiconductors},

  author       = {Wu, Yu -Ning and Zhang, Xiaoguang and Pantelides, Sokrates T. and Oak Ridge National Lab.},

  abstractNote = {It has long been believed that carrier mobilities in semiconductors can be calculated by Fermi s golden rule (Born approximation). Phenomenological models for scattering amplitudes are typically used for engineering- level device modeling. Here we introduce a parameter-free, first-principles approach based on complex- wavevector energy bands that does not invoke the Born approximation. We show that phonon-limited mobility is controlled by low-resistivity percolation paths and that in ionized-impurity scattering one must account for the effect of the screening charge, which cancels most of the Coulomb tail.Finally, calculated electron mobilities in silicon are in agreement with experimental data.},

  doi          = {10.1088/0268-1242/31/11/115016},

  journal      = {Semiconductor Science and Technology},

  number       = 11,

  volume       = 31,

  place        = {United States},

  year         = {Tue Oct 11 00:00:00 EDT 2016},

  month        = {Tue Oct 11 00:00:00 EDT 2016}

}

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