Pressure-induced enhancement of thermoelectric performance of CoP
Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma...
Ausführliche Beschreibung
Gespeichert in:
| Autor*in: |
Zhang, Ao [verfasserIn] Cui, Yangfan [verfasserIn] Yue, Jincheng [verfasserIn] Li, Junda [verfasserIn] Pan, Yilong [verfasserIn] Chen, Xin [verfasserIn] Liu, Yanhui [verfasserIn] Cui, Tian [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2023 |
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| Schlagwörter: |
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| Übergeordnetes Werk: |
Enthalten in: Acta materialia - Amsterdam [u.a.] : Elsevier Science, 1996, 248 |
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| Übergeordnetes Werk: |
volume:248 |
| DOI / URN: |
10.1016/j.actamat.2023.118773 |
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| Katalog-ID: |
ELV009373659 |
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| 520 | |a Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. | ||
| 650 | 4 | |a Thermoelectric properties | |
| 650 | 4 | |a High pressure | |
| 650 | 4 | |a Skutterudites | |
| 700 | 1 | |a Cui, Yangfan |e verfasserin |4 aut | |
| 700 | 1 | |a Yue, Jincheng |e verfasserin |4 aut | |
| 700 | 1 | |a Li, Junda |e verfasserin |4 aut | |
| 700 | 1 | |a Pan, Yilong |e verfasserin |4 aut | |
| 700 | 1 | |a Chen, Xin |e verfasserin |4 aut | |
| 700 | 1 | |a Liu, Yanhui |e verfasserin |0 (orcid)0000-0001-7469-4293 |4 aut | |
| 700 | 1 | |a Cui, Tian |e verfasserin |4 aut | |
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10.1016/j.actamat.2023.118773 doi (DE-627)ELV009373659 (ELSEVIER)S1359-6454(23)00104-0 DE-627 ger DE-627 rda eng 670 VZ 51.00 bkl Zhang, Ao verfasserin aut Pressure-induced enhancement of thermoelectric performance of CoP 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. Thermoelectric properties High pressure Skutterudites Cui, Yangfan verfasserin aut Yue, Jincheng verfasserin aut Li, Junda verfasserin aut Pan, Yilong verfasserin aut Chen, Xin verfasserin aut Liu, Yanhui verfasserin (orcid)0000-0001-7469-4293 aut Cui, Tian verfasserin aut Enthalten in Acta materialia Amsterdam [u.a.] : Elsevier Science, 1996 248 Online-Ressource (DE-627)320521338 (DE-600)2014621-8 (DE-576)094449422 1359-6454 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_266 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 Werkstoffkunde: Allgemeines VZ AR 248 |
| spelling |
10.1016/j.actamat.2023.118773 doi (DE-627)ELV009373659 (ELSEVIER)S1359-6454(23)00104-0 DE-627 ger DE-627 rda eng 670 VZ 51.00 bkl Zhang, Ao verfasserin aut Pressure-induced enhancement of thermoelectric performance of CoP 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. Thermoelectric properties High pressure Skutterudites Cui, Yangfan verfasserin aut Yue, Jincheng verfasserin aut Li, Junda verfasserin aut Pan, Yilong verfasserin aut Chen, Xin verfasserin aut Liu, Yanhui verfasserin (orcid)0000-0001-7469-4293 aut Cui, Tian verfasserin aut Enthalten in Acta materialia Amsterdam [u.a.] : Elsevier Science, 1996 248 Online-Ressource (DE-627)320521338 (DE-600)2014621-8 (DE-576)094449422 1359-6454 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_266 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 Werkstoffkunde: Allgemeines VZ AR 248 |
| allfields_unstemmed |
10.1016/j.actamat.2023.118773 doi (DE-627)ELV009373659 (ELSEVIER)S1359-6454(23)00104-0 DE-627 ger DE-627 rda eng 670 VZ 51.00 bkl Zhang, Ao verfasserin aut Pressure-induced enhancement of thermoelectric performance of CoP 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. Thermoelectric properties High pressure Skutterudites Cui, Yangfan verfasserin aut Yue, Jincheng verfasserin aut Li, Junda verfasserin aut Pan, Yilong verfasserin aut Chen, Xin verfasserin aut Liu, Yanhui verfasserin (orcid)0000-0001-7469-4293 aut Cui, Tian verfasserin aut Enthalten in Acta materialia Amsterdam [u.a.] : Elsevier Science, 1996 248 Online-Ressource (DE-627)320521338 (DE-600)2014621-8 (DE-576)094449422 1359-6454 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_266 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 Werkstoffkunde: Allgemeines VZ AR 248 |
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10.1016/j.actamat.2023.118773 doi (DE-627)ELV009373659 (ELSEVIER)S1359-6454(23)00104-0 DE-627 ger DE-627 rda eng 670 VZ 51.00 bkl Zhang, Ao verfasserin aut Pressure-induced enhancement of thermoelectric performance of CoP 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. Thermoelectric properties High pressure Skutterudites Cui, Yangfan verfasserin aut Yue, Jincheng verfasserin aut Li, Junda verfasserin aut Pan, Yilong verfasserin aut Chen, Xin verfasserin aut Liu, Yanhui verfasserin (orcid)0000-0001-7469-4293 aut Cui, Tian verfasserin aut Enthalten in Acta materialia Amsterdam [u.a.] : Elsevier Science, 1996 248 Online-Ressource (DE-627)320521338 (DE-600)2014621-8 (DE-576)094449422 1359-6454 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_266 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 Werkstoffkunde: Allgemeines VZ AR 248 |
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10.1016/j.actamat.2023.118773 doi (DE-627)ELV009373659 (ELSEVIER)S1359-6454(23)00104-0 DE-627 ger DE-627 rda eng 670 VZ 51.00 bkl Zhang, Ao verfasserin aut Pressure-induced enhancement of thermoelectric performance of CoP 2023 nicht spezifiziert zzz rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. Thermoelectric properties High pressure Skutterudites Cui, Yangfan verfasserin aut Yue, Jincheng verfasserin aut Li, Junda verfasserin aut Pan, Yilong verfasserin aut Chen, Xin verfasserin aut Liu, Yanhui verfasserin (orcid)0000-0001-7469-4293 aut Cui, Tian verfasserin aut Enthalten in Acta materialia Amsterdam [u.a.] : Elsevier Science, 1996 248 Online-Ressource (DE-627)320521338 (DE-600)2014621-8 (DE-576)094449422 1359-6454 nnns volume:248 GBV_USEFLAG_U GBV_ELV SYSFLAG_U GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_65 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_105 GBV_ILN_110 GBV_ILN_150 GBV_ILN_151 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_266 GBV_ILN_370 GBV_ILN_602 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2034 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2088 GBV_ILN_2106 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2470 GBV_ILN_2507 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4242 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 51.00 Werkstoffkunde: Allgemeines VZ AR 248 |
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Zhang, Ao @@aut@@ Cui, Yangfan @@aut@@ Yue, Jincheng @@aut@@ Li, Junda @@aut@@ Pan, Yilong @@aut@@ Chen, Xin @@aut@@ Liu, Yanhui @@aut@@ Cui, Tian @@aut@@ |
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Zhang, Ao ddc 670 bkl 51.00 misc Thermoelectric properties misc High pressure misc Skutterudites Pressure-induced enhancement of thermoelectric performance of CoP |
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670 VZ 51.00 bkl Pressure-induced enhancement of thermoelectric performance of CoP Thermoelectric properties High pressure Skutterudites |
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pressure-induced enhancement of thermoelectric performance of cop |
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Pressure-induced enhancement of thermoelectric performance of CoP |
| abstract |
Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. |
| abstractGer |
Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. |
| abstract_unstemmed |
Using particle swarm optimization and first-principles calculations, we discovered a novel high-pressure orthorhombic structure of CoP3 with the space group of Pnma, which is stable above 24.6 GPa. According to our calculations based on Boltzmann transport theory, the Seebeck coefficient of the Pnma phase is 6.5 times as great as that of the ambient Im-3 phase at a hole concentration of 1 × 1020 cm−3. The calculation further indicates the Pnma-CoP3 exhibits a maximal figure of merit ZT of 0.56 and 0.74 for p- and n-type at 800 K, respectively. Especially for p-type, the Pnma-CoP3 is quintuple better than the ambient phase which has a ZT of 0.1. The higher ZT value can be attributed to the deeper projected density of states generated by hybridization between P p states and Co d states near the Fermi level. Therefore, the high pressure mainly improves the ZT value by modulating electron properties. Current results demonstrate that the Pnma-CoP3 material is a competitive candidate for thermoelectric applications, especially under high temperature condition (800 K). This work provides a convenient alternative route to increase the thermoelectric performance of skutterudites. |
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Cui, Yangfan Yue, Jincheng Li, Junda Pan, Yilong Chen, Xin Liu, Yanhui Cui, Tian |
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|
| score |
7.399522 |