Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal
Abstract Recently, PbSnSe2 alloy was found to exhibit a large hysteresis effect on transport properties, demonstrating its significant potential for thermoelectric applications. Using ab initio approaches, we studied the carrier transport properties of PbSnSe2 crystal, which is a special case of the...
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Wiley
2023-12-01
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| Online Access: | https://doi.org/10.1002/inf2.12481 |
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| author | Tianyu Wang Xinlei Duan Hao Zhang Jinlong Ma Hangtian Zhu Xin Qian Jia‐Yue Yang Te‐Huan Liu Ronggui Yang |
| author_facet | Tianyu Wang Xinlei Duan Hao Zhang Jinlong Ma Hangtian Zhu Xin Qian Jia‐Yue Yang Te‐Huan Liu Ronggui Yang |
| author_sort | Tianyu Wang |
| collection | DOAJ |
| description | Abstract Recently, PbSnSe2 alloy was found to exhibit a large hysteresis effect on transport properties, demonstrating its significant potential for thermoelectric applications. Using ab initio approaches, we studied the carrier transport properties of PbSnSe2 crystal, which is a special case of the alloy with the shortest‐range order. A peak power factor of 134.2 μW cm−1 K−2 was found along the cross‐plane direction in the n‐type PbSnSe2 at a doping concentration of 7 × 1020 cm−3 at 700 K. This high power factor originates from delocalized p electrons between intra‐plane Pb–Se pairs and between cross‐plane Sn–Se pairs that can build up transport channels for conducting electrons, leading to a high electrical conductivity of 5.9 × 105 S m−1. Introducing Pb atoms into Pnma phase SnSe can decrease the phonon group velocities and enhance the phonon–phonon scatterings, leading to a low thermal conductivity of 0.53 W m−1 K−1 at 700 K along the cross‐plane direction. The calculated peak ZT of ~3 along the cross‐plane direction at an n‐type doping concentration of around 5 × 1019 cm−3, which represents a theoretical upper limit for an idealized PbSnSe2 crystal. This work interprets the origins of three‐dimensional charge and two‐dimensional phonon transport behavior in PbSnSe2 and demonstrates that such crystals are promising high‐performance thermoelectric semiconductors. |
| first_indexed | 2024-03-08T19:06:08Z |
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| language | English |
| last_indexed | 2024-03-08T19:06:08Z |
| publishDate | 2023-12-01 |
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| spelling | doaj.art-cfe185e6cfc14ce3a6fc983cb75881942023-12-27T23:46:15ZengWileyInfoMat2567-31652023-12-01512n/an/a10.1002/inf2.12481Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystalTianyu Wang0Xinlei Duan1Hao Zhang2Jinlong Ma3Hangtian Zhu4Xin Qian5Jia‐Yue Yang6Te‐Huan Liu7Ronggui Yang8School of Energy and Power Engineering Huazhong University of Science and Technology Wuhan the People's Republic of ChinaOptics & Thermal Radiation Research Center Institute of Frontier and Interdisciplinary, Shandong University Qingdao the People's Republic of ChinaSchool of Energy and Power Engineering Huazhong University of Science and Technology Wuhan the People's Republic of ChinaSchool of Energy and Power Engineering Huazhong University of Science and Technology Wuhan the People's Republic of ChinaBeijing National Laboratory for Condensed Matter Physics Institute of Physics, Chinese Academy of Sciences Beijing the People's Republic of ChinaSchool of Energy and Power Engineering Huazhong University of Science and Technology Wuhan the People's Republic of ChinaOptics & Thermal Radiation Research Center Institute of Frontier and Interdisciplinary, Shandong University Qingdao the People's Republic of ChinaSchool of Energy and Power Engineering Huazhong University of Science and Technology Wuhan the People's Republic of ChinaSchool of Energy and Power Engineering Huazhong University of Science and Technology Wuhan the People's Republic of ChinaAbstract Recently, PbSnSe2 alloy was found to exhibit a large hysteresis effect on transport properties, demonstrating its significant potential for thermoelectric applications. Using ab initio approaches, we studied the carrier transport properties of PbSnSe2 crystal, which is a special case of the alloy with the shortest‐range order. A peak power factor of 134.2 μW cm−1 K−2 was found along the cross‐plane direction in the n‐type PbSnSe2 at a doping concentration of 7 × 1020 cm−3 at 700 K. This high power factor originates from delocalized p electrons between intra‐plane Pb–Se pairs and between cross‐plane Sn–Se pairs that can build up transport channels for conducting electrons, leading to a high electrical conductivity of 5.9 × 105 S m−1. Introducing Pb atoms into Pnma phase SnSe can decrease the phonon group velocities and enhance the phonon–phonon scatterings, leading to a low thermal conductivity of 0.53 W m−1 K−1 at 700 K along the cross‐plane direction. The calculated peak ZT of ~3 along the cross‐plane direction at an n‐type doping concentration of around 5 × 1019 cm−3, which represents a theoretical upper limit for an idealized PbSnSe2 crystal. This work interprets the origins of three‐dimensional charge and two‐dimensional phonon transport behavior in PbSnSe2 and demonstrates that such crystals are promising high‐performance thermoelectric semiconductors.https://doi.org/10.1002/inf2.124813D charge and 2D phonon transportsab initio calculationsPbSnSe2thermoelectric properties |
| spellingShingle | Tianyu Wang Xinlei Duan Hao Zhang Jinlong Ma Hangtian Zhu Xin Qian Jia‐Yue Yang Te‐Huan Liu Ronggui Yang Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal InfoMat 3D charge and 2D phonon transports ab initio calculations PbSnSe2 thermoelectric properties |
| title | Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal |
| title_full | Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal |
| title_fullStr | Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal |
| title_full_unstemmed | Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal |
| title_short | Origins of three‐dimensional charge and two‐dimensional phonon transports in Pnma phase PbSnSe2 thermoelectric crystal |
| title_sort | origins of three dimensional charge and two dimensional phonon transports in pnma phase pbsnse2 thermoelectric crystal |
| topic | 3D charge and 2D phonon transports ab initio calculations PbSnSe2 thermoelectric properties |
| url | https://doi.org/10.1002/inf2.12481 |
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