Enhanced power factor via the control of structural phase transition in SnSe
Tin selenide has attracted much research interest due to its unprecedentedly high thermoelectric figure of merit (ZT). For real applications, it is desirable to increase the ZT value in the lower-temperature range, as the peak ZT value currently exists near the melting point. It is shown in this pap...
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Nature Publishing Group
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4872138/ |
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pubmed-48721382016-06-01 Enhanced power factor via the control of structural phase transition in SnSe Yu, Hulei Dai, Shuai Chen, Yue Article Tin selenide has attracted much research interest due to its unprecedentedly high thermoelectric figure of merit (ZT). For real applications, it is desirable to increase the ZT value in the lower-temperature range, as the peak ZT value currently exists near the melting point. It is shown in this paper that the structural phase transition plays an important role in boosting the ZT value of SnSe in the lower-temperature range, as the Cmcm phase is found to have a much higher power factor than the Pnma phase. Furthermore, hydrostatic pressure is predicted to be extremely effective in tuning the phase transition temperature based on ab-initio molecular dynamic simulations; a remarkable decrease in the phase transition temperature is found when a hydrostatic pressure is applied. Dynamical stabilities are investigated based on phonon calculations, providing deeper insight into the pressure effects. Accurate band structures are obtained using the modified Becke-Johnson correction, allowing reliable prediction of the electrical transport properties. The effects of hydrostatic pressure on the thermal transport properties are also discussed. Hydrostatic pressure is shown to be efficient in manipulating the transport properties via the control of phase transition temperature in SnSe, paving a new path for enhancing its thermoelectric efficiency. Nature Publishing Group 2016-05-19 /pmc/articles/PMC4872138/ /pubmed/27193260 http://dx.doi.org/10.1038/srep26193 Text en Copyright © 2016, Macmillan Publishers Limited http://creativecommons.org/licenses/by/4.0/ This work is licensed under a Creative Commons Attribution 4.0 International License. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in the credit line; if the material is not included under the Creative Commons license, users will need to obtain permission from the license holder to reproduce the material. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/ |
| repository_type |
Open Access Journal |
| institution_category |
Foreign Institution |
| institution |
US National Center for Biotechnology Information |
| building |
NCBI PubMed |
| collection |
Online Access |
| language |
English |
| format |
Online |
| author |
Yu, Hulei Dai, Shuai Chen, Yue |
| spellingShingle |
Yu, Hulei Dai, Shuai Chen, Yue Enhanced power factor via the control of structural phase transition in SnSe |
| author_facet |
Yu, Hulei Dai, Shuai Chen, Yue |
| author_sort |
Yu, Hulei |
| title |
Enhanced power factor via the control of structural phase transition in SnSe |
| title_short |
Enhanced power factor via the control of structural phase transition in SnSe |
| title_full |
Enhanced power factor via the control of structural phase transition in SnSe |
| title_fullStr |
Enhanced power factor via the control of structural phase transition in SnSe |
| title_full_unstemmed |
Enhanced power factor via the control of structural phase transition in SnSe |
| title_sort |
enhanced power factor via the control of structural phase transition in snse |
| description |
Tin selenide has attracted much research interest due to its unprecedentedly high thermoelectric figure of merit (ZT). For real applications, it is desirable to increase the ZT value in the lower-temperature range, as the peak ZT value currently exists near the melting point. It is shown in this paper that the structural phase transition plays an important role in boosting the ZT value of SnSe in the lower-temperature range, as the Cmcm phase is found to have a much higher power factor than the Pnma phase. Furthermore, hydrostatic pressure is predicted to be extremely effective in tuning the phase transition temperature based on ab-initio molecular dynamic simulations; a remarkable decrease in the phase transition temperature is found when a hydrostatic pressure is applied. Dynamical stabilities are investigated based on phonon calculations, providing deeper insight into the pressure effects. Accurate band structures are obtained using the modified Becke-Johnson correction, allowing reliable prediction of the electrical transport properties. The effects of hydrostatic pressure on the thermal transport properties are also discussed. Hydrostatic pressure is shown to be efficient in manipulating the transport properties via the control of phase transition temperature in SnSe, paving a new path for enhancing its thermoelectric efficiency. |
| publisher |
Nature Publishing Group |
| publishDate |
2016 |
| url |
https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4872138/ |
| _version_ |
1613581217615052800 |