Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screening
Abstract Power electronics (PEs) play a pivotal role in electrical energy conversion and regulation for applications spanning from consumer devices to industrial infrastructure. Wide-bandgap (WBG) semiconductors such as SiC, GaN, and Ga2O3 have emerged as high-performance materials in PEs. Neverthel...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-08-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01745-9 |
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| author | Jiashu Chen Mingzhu Liu Minghui Liu Xinzhong Wang Yiwen Su Guangping Zheng |
| author_facet | Jiashu Chen Mingzhu Liu Minghui Liu Xinzhong Wang Yiwen Su Guangping Zheng |
| author_sort | Jiashu Chen |
| collection | DOAJ |
| description | Abstract Power electronics (PEs) play a pivotal role in electrical energy conversion and regulation for applications spanning from consumer devices to industrial infrastructure. Wide-bandgap (WBG) semiconductors such as SiC, GaN, and Ga2O3 have emerged as high-performance materials in PEs. Nevertheless, the WBG materials have some limitations that there exists the proliferation of intrinsic defects, with prohibitively high fabrication costs. We identify next-generation PEs materials beyond SiC, GaN, and Ga2O3 based on a high-throughput computational methodology. A massive database affording 153,235 materials is screened by leveraging ab initio methods with the thorough evaluation of bandgap, electron mobility, thermal conductivity, and Baliga and Johnson figures of merit (BFOM and JFOM). The comprehensive and effective theoretical analysis identifies some promising candidates (B2O3, BeO, and BN) that possess high BFOM, JFOM, and lattice thermal conductivity. Our methodology could be extended to other application domains of electronics, simplifying the process of exploring new materials. |
| format | Article |
| id | doaj-art-b26a87c13c38406cbbe4ab3e119e8bce |
| institution | Kabale University |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-08-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-b26a87c13c38406cbbe4ab3e119e8bce2025-08-20T03:43:01ZengNature Portfolionpj Computational Materials2057-39602025-08-0111111310.1038/s41524-025-01745-9Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screeningJiashu Chen0Mingzhu Liu1Minghui Liu2Xinzhong Wang3Yiwen Su4Guangping Zheng5Research Institute for Advanced Manufacturing and Department of Mechanical Engineering, The Hong Kong Polytechnic UniversityCollege of Biology, Hunan UniversityCollege of Art and Design, Hunan City UniversityResearch Institute for Advanced Manufacturing and Department of Mechanical Engineering, The Hong Kong Polytechnic UniversityResearch Institute for Advanced Manufacturing and Department of Mechanical Engineering, The Hong Kong Polytechnic UniversityResearch Institute for Advanced Manufacturing and Department of Mechanical Engineering, The Hong Kong Polytechnic UniversityAbstract Power electronics (PEs) play a pivotal role in electrical energy conversion and regulation for applications spanning from consumer devices to industrial infrastructure. Wide-bandgap (WBG) semiconductors such as SiC, GaN, and Ga2O3 have emerged as high-performance materials in PEs. Nevertheless, the WBG materials have some limitations that there exists the proliferation of intrinsic defects, with prohibitively high fabrication costs. We identify next-generation PEs materials beyond SiC, GaN, and Ga2O3 based on a high-throughput computational methodology. A massive database affording 153,235 materials is screened by leveraging ab initio methods with the thorough evaluation of bandgap, electron mobility, thermal conductivity, and Baliga and Johnson figures of merit (BFOM and JFOM). The comprehensive and effective theoretical analysis identifies some promising candidates (B2O3, BeO, and BN) that possess high BFOM, JFOM, and lattice thermal conductivity. Our methodology could be extended to other application domains of electronics, simplifying the process of exploring new materials.https://doi.org/10.1038/s41524-025-01745-9 |
| spellingShingle | Jiashu Chen Mingzhu Liu Minghui Liu Xinzhong Wang Yiwen Su Guangping Zheng Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screening npj Computational Materials |
| title | Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screening |
| title_full | Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screening |
| title_fullStr | Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screening |
| title_full_unstemmed | Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screening |
| title_short | Accelerating discovery of next-generation power electronics materials via high-throughput ab initio screening |
| title_sort | accelerating discovery of next generation power electronics materials via high throughput ab initio screening |
| url | https://doi.org/10.1038/s41524-025-01745-9 |
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