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Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles
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Li, Zhen, Graziosi, Patrizio and Neophytou, Neophytos (2021) Deformation potential extraction and computationally efficient mobility calculations in silicon from first principles. Physical Review B (Condensed Matter and Materials Physics), 104 (19). 195201 . doi:10.1103/PhysRevB.104.195201
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Official URL: http://dx.doi.org/10.1103/PhysRevB.104.195201
Abstract
We present a first-principles framework to extract deformation potentials in silicon based on density-functional theory (DFT) and density-functional perturbation theory (DFPT). We compute the electronic band structures, phonon dispersion relations, and electron-phonon matrix elements to extract deformation potentials for acoustic and optical phonons for all possible processes. The matrix elements clearly show the separation between intra- and intervalley scattering in the conduction band, and quantify the strength of the scattering events in the degenerate bands of the valence band. We then use an advanced numerical Boltzmann transport equation (BTE) simulator that couples DFT electronic structures and energy/momentum-dependent scattering rates to compute the transport properties for electrons and holes. By incorporating ionized impurity scattering as well, we calculate the
n-type and p-type mobility versus carrier density and make comparisons to experiments, indicating excellent agreement. The fact that the method we present uses well-established theoretical tools and requires the extraction of only a limited number of matrix elements, makes it generally computationally very attractive, especially for semiconductors with a large unit cell and lower symmetry.
| Item Type: | Journal Article | ||||||||
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| Subjects: | Q Science > QC Physics Q Science > QD Chemistry |
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| Divisions: | Faculty of Science, Engineering and Medicine > Engineering > Engineering | ||||||||
| Library of Congress Subject Headings (LCSH): | Silicon, Silicon -- Transport properties, Density functionals , Phonons, Phonons -- Scattering , Transport theory | ||||||||
| Journal or Publication Title: | Physical Review B (Condensed Matter and Materials Physics) | ||||||||
| Publisher: | American Physical Society | ||||||||
| ISSN: | 1098-0121 | ||||||||
| Official Date: | 15 November 2021 | ||||||||
| Dates: |
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| Volume: | 104 | ||||||||
| Number: | 19 | ||||||||
| Article Number: | 195201 | ||||||||
| DOI: | 10.1103/PhysRevB.104.195201 | ||||||||
| Status: | Peer Reviewed | ||||||||
| Publication Status: | Published | ||||||||
| Access rights to Published version: | Restricted or Subscription Access | ||||||||
| Copyright Holders: | ©2021 American Physical Society | ||||||||
| RIOXX Funder/Project Grant: |
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