First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon
The mean free paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles–based understanding of the spectral distribution of phonon MFPs in recent years, the spectral distribution of elec...
| Main Authors: | , , , , , , , |
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| Format: | Article |
| Language: | en_US |
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IOP Publishing
2015
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| Online Access: | http://hdl.handle.net/1721.1/97386 https://orcid.org/0000-0002-0898-0803 https://orcid.org/0000-0002-3968-8530 https://orcid.org/0000-0003-2704-3839 |
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| author | Qiu, Bo Tian, Zhiting Vallabhaneni, Ajit Liao, Bolin Mendoza, Jonathan M. Restrepo, Oscar D. Ruan, Xiulin Chen, Gang |
| author2 | Massachusetts Institute of Technology. Department of Mechanical Engineering |
| author_facet | Massachusetts Institute of Technology. Department of Mechanical Engineering Qiu, Bo Tian, Zhiting Vallabhaneni, Ajit Liao, Bolin Mendoza, Jonathan M. Restrepo, Oscar D. Ruan, Xiulin Chen, Gang |
| author_sort | Qiu, Bo |
| collection | MIT |
| description | The mean free paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles–based understanding of the spectral distribution of phonon MFPs in recent years, the spectral distribution of electron MFPs remains unclear. In this work, we compute the energy-dependent electron scatterings and MFPs in silicon from first principles. The electrical conductivity accumulation with respect to electron MFPs is compared to that of the phonon thermal conductivity accumulation to illustrate the quantitative impact of nanostructuring on electron and phonon transport. By combining all electron and phonon transport properties from first principles, we predict the thermoelectric properties of the bulk and nanostructured silicon, and find that silicon with 20 nm nanograins can result in a higher than five times enhancement in their thermoelectric figure of merit as the grain boundaries scatter phonons more significantly than that of electrons due to their disparate MFP distributions. |
| first_indexed | 2024-09-23T15:18:58Z |
| format | Article |
| id | mit-1721.1/97386 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T15:18:58Z |
| publishDate | 2015 |
| publisher | IOP Publishing |
| record_format | dspace |
| spelling | mit-1721.1/973862022-09-29T14:09:23Z First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon Qiu, Bo Tian, Zhiting Vallabhaneni, Ajit Liao, Bolin Mendoza, Jonathan M. Restrepo, Oscar D. Ruan, Xiulin Chen, Gang Massachusetts Institute of Technology. Department of Mechanical Engineering Qiu, Bo Tian, Zhiting Liao, Bolin Mendoza, Jonathan M. Chen, Gang The mean free paths (MFPs) of energy carriers are of critical importance to the nano-engineering of better thermoelectric materials. Despite significant progress in the first-principles–based understanding of the spectral distribution of phonon MFPs in recent years, the spectral distribution of electron MFPs remains unclear. In this work, we compute the energy-dependent electron scatterings and MFPs in silicon from first principles. The electrical conductivity accumulation with respect to electron MFPs is compared to that of the phonon thermal conductivity accumulation to illustrate the quantitative impact of nanostructuring on electron and phonon transport. By combining all electron and phonon transport properties from first principles, we predict the thermoelectric properties of the bulk and nanostructured silicon, and find that silicon with 20 nm nanograins can result in a higher than five times enhancement in their thermoelectric figure of merit as the grain boundaries scatter phonons more significantly than that of electrons due to their disparate MFP distributions. United States. Dept. of Energy. Office of Science (Solid-State Solar-Thermal Energy Conversion Center Grant DE-SC0001299) 2015-06-12T13:54:04Z 2015-06-12T13:54:04Z 2015-03 2014-09 Article http://purl.org/eprint/type/JournalArticle 0295-5075 1286-4854 http://hdl.handle.net/1721.1/97386 Qiu, Bo, Zhiting Tian, Ajit Vallabhaneni, Bolin Liao, Jonathan M. Mendoza, Oscar D. Restrepo, Xiulin Ruan, and Gang Chen. “First-Principles Simulation of Electron Mean-Free-Path Spectra and Thermoelectric Properties in Silicon.” EPL (Europhysics Letters) 109, no. 5 (March 1, 2015): 57006. https://orcid.org/0000-0002-0898-0803 https://orcid.org/0000-0002-3968-8530 https://orcid.org/0000-0003-2704-3839 en_US http://dx.doi.org/10.1209/0295-5075/109/57006 EPL (Europhysics Letters) Creative Commons Attribution-Noncommercial-Share Alike http://creativecommons.org/licenses/by-nc-sa/4.0/ application/pdf IOP Publishing arXiv |
| spellingShingle | Qiu, Bo Tian, Zhiting Vallabhaneni, Ajit Liao, Bolin Mendoza, Jonathan M. Restrepo, Oscar D. Ruan, Xiulin Chen, Gang First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon |
| title | First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon |
| title_full | First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon |
| title_fullStr | First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon |
| title_full_unstemmed | First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon |
| title_short | First-principles simulation of electron mean-free-path spectra and thermoelectric properties in silicon |
| title_sort | first principles simulation of electron mean free path spectra and thermoelectric properties in silicon |
| url | http://hdl.handle.net/1721.1/97386 https://orcid.org/0000-0002-0898-0803 https://orcid.org/0000-0002-3968-8530 https://orcid.org/0000-0003-2704-3839 |
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