Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity
Abstract High energy‐conversion efficiency (ZT) of thermoelectric materials has been achieved in heavy metal chalcogenides, but the use of toxic Pb or Te is an obstacle for wide applications of thermoelectricity. Here, high ZT is demonstrated in toxic‐element free Ba3BO (B = Si and Ge) with inverse‐...
| Main Authors: | , , , , , , , , , |
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| Format: | Article |
| Language: | English |
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Wiley
2024-03-01
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| Series: | Advanced Science |
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| Online Access: | https://doi.org/10.1002/advs.202307058 |
| _version_ | 1797263470364721152 |
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| author | Xinyi He Shigeru Kimura Takayoshi Katase Terumasa Tadano Satoru Matsuishi Makoto Minohara Hidenori Hiramatsu Hiroshi Kumigashira Hideo Hosono Toshio Kamiya |
| author_facet | Xinyi He Shigeru Kimura Takayoshi Katase Terumasa Tadano Satoru Matsuishi Makoto Minohara Hidenori Hiramatsu Hiroshi Kumigashira Hideo Hosono Toshio Kamiya |
| author_sort | Xinyi He |
| collection | DOAJ |
| description | Abstract High energy‐conversion efficiency (ZT) of thermoelectric materials has been achieved in heavy metal chalcogenides, but the use of toxic Pb or Te is an obstacle for wide applications of thermoelectricity. Here, high ZT is demonstrated in toxic‐element free Ba3BO (B = Si and Ge) with inverse‐perovskite structure. The negatively charged B ion contributes to hole transport with long carrier life time, and their highly dispersive bands with multiple valley degeneracy realize both high p‐type electronic conductivity and high Seebeck coefficient, resulting in high power factor (PF). In addition, extremely low lattice thermal conductivities (κlat) 1.0–0.4 W m−1 K−1 at T = 300–600 K are observed in Ba3BO. Highly distorted O–Ba6 octahedral framework with weak ionic bonds between Ba with large mass and O provides low phonon velocities and strong phonon scattering in Ba3BO. As a consequence of high PF and low κlat, Ba3SiO (Ba3GeO) exhibits rather high ZT = 0.16–0.84 (0.35–0.65) at T = 300–623 K (300–523 K). Finally, based on first‐principles carrier and phonon transport calculations, maximum ZT is predicted to be 2.14 for Ba3SiO and 1.21 for Ba3GeO at T = 600 K by optimizing hole concentration. Present results propose that inverse‐perovskites would be a new platform of environmentally‐benign high‐ZT thermoelectric materials. |
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| language | English |
| last_indexed | 2024-04-25T00:13:31Z |
| publishDate | 2024-03-01 |
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| series | Advanced Science |
| spelling | doaj.art-7dcde30561c544b19d647aa1e3ab4a642024-03-13T07:30:35ZengWileyAdvanced Science2198-38442024-03-011110n/an/a10.1002/advs.202307058Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal ConductivityXinyi He0Shigeru Kimura1Takayoshi Katase2Terumasa Tadano3Satoru Matsuishi4Makoto Minohara5Hidenori Hiramatsu6Hiroshi Kumigashira7Hideo Hosono8Toshio Kamiya9MDX Research Center for Element Strategy International Research Frontiers Initiative Tokyo Institute of Technology 4259 Nagatsuta, Midori Yokohama 226‐8501 JapanMDX Research Center for Element Strategy International Research Frontiers Initiative Tokyo Institute of Technology 4259 Nagatsuta, Midori Yokohama 226‐8501 JapanMDX Research Center for Element Strategy International Research Frontiers Initiative Tokyo Institute of Technology 4259 Nagatsuta, Midori Yokohama 226‐8501 JapanResearch Center for Magnetic and Spintronic Materials National Institute for Materials Science 1‐2‐1 Sengen Tsukuba Ibaraki 305‐0047 JapanMDX Research Center for Element Strategy International Research Frontiers Initiative Tokyo Institute of Technology 4259 Nagatsuta, Midori Yokohama 226‐8501 JapanResearch Institute for Advanced Electronics and Photonics National Institute of Advanced Industrial Science and Technology Tsukuba Ibaraki 305‐8568 JapanMDX Research Center for Element Strategy International Research Frontiers Initiative Tokyo Institute of Technology 4259 Nagatsuta, Midori Yokohama 226‐8501 JapanInstitute of Multidisciplinary Research for Advanced Materials Tohoku University Sendai 980‐8577 JapanMDX Research Center for Element Strategy International Research Frontiers Initiative Tokyo Institute of Technology 4259 Nagatsuta, Midori Yokohama 226‐8501 JapanMDX Research Center for Element Strategy International Research Frontiers Initiative Tokyo Institute of Technology 4259 Nagatsuta, Midori Yokohama 226‐8501 JapanAbstract High energy‐conversion efficiency (ZT) of thermoelectric materials has been achieved in heavy metal chalcogenides, but the use of toxic Pb or Te is an obstacle for wide applications of thermoelectricity. Here, high ZT is demonstrated in toxic‐element free Ba3BO (B = Si and Ge) with inverse‐perovskite structure. The negatively charged B ion contributes to hole transport with long carrier life time, and their highly dispersive bands with multiple valley degeneracy realize both high p‐type electronic conductivity and high Seebeck coefficient, resulting in high power factor (PF). In addition, extremely low lattice thermal conductivities (κlat) 1.0–0.4 W m−1 K−1 at T = 300–600 K are observed in Ba3BO. Highly distorted O–Ba6 octahedral framework with weak ionic bonds between Ba with large mass and O provides low phonon velocities and strong phonon scattering in Ba3BO. As a consequence of high PF and low κlat, Ba3SiO (Ba3GeO) exhibits rather high ZT = 0.16–0.84 (0.35–0.65) at T = 300–623 K (300–523 K). Finally, based on first‐principles carrier and phonon transport calculations, maximum ZT is predicted to be 2.14 for Ba3SiO and 1.21 for Ba3GeO at T = 600 K by optimizing hole concentration. Present results propose that inverse‐perovskites would be a new platform of environmentally‐benign high‐ZT thermoelectric materials.https://doi.org/10.1002/advs.202307058electronic transportmaterial designphonon scatteringsemiconductorthermoelectric material |
| spellingShingle | Xinyi He Shigeru Kimura Takayoshi Katase Terumasa Tadano Satoru Matsuishi Makoto Minohara Hidenori Hiramatsu Hiroshi Kumigashira Hideo Hosono Toshio Kamiya Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity Advanced Science electronic transport material design phonon scattering semiconductor thermoelectric material |
| title | Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity |
| title_full | Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity |
| title_fullStr | Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity |
| title_full_unstemmed | Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity |
| title_short | Inverse‐Perovskite Ba3BO (B = Si and Ge) as a High Performance Environmentally Benign Thermoelectric Material with Low Lattice Thermal Conductivity |
| title_sort | inverse perovskite ba3bo b si and ge as a high performance environmentally benign thermoelectric material with low lattice thermal conductivity |
| topic | electronic transport material design phonon scattering semiconductor thermoelectric material |
| url | https://doi.org/10.1002/advs.202307058 |
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