Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit
Abstract The realization of ultralow-resistance contacts in two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) is pivotal for advancing transistor scaling toward the end of technology roadmap. In this work, by means of high-throughput first-principles calculations, we ide...
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2025-05-01
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| Series: | npj Computational Materials |
| Online Access: | https://doi.org/10.1038/s41524-025-01640-3 |
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| _version_ | 1850125483326308352 |
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| author | Meng Li Dan Cao Dabao Xie Meiying Gong Congmin Zhang Tao You Jing Zhou Xiaoshuang Chen Haibo Shu |
| author_facet | Meng Li Dan Cao Dabao Xie Meiying Gong Congmin Zhang Tao You Jing Zhou Xiaoshuang Chen Haibo Shu |
| author_sort | Meng Li |
| collection | DOAJ |
| description | Abstract The realization of ultralow-resistance contacts in two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) is pivotal for advancing transistor scaling toward the end of technology roadmap. In this work, by means of high-throughput first-principles calculations, we identify that highly stable two-dimensional metallic MBenes with large abundance of density of states are potential for achieving low-resistance MBene-TMD contacts at the quantum limit. We reveal that local built-in electric field at MBene-MoS2 interfaces driven by interfacial polarization enables tunable band shift of MoS2 channel, which allows for obtaining p-type Ohmic contact. The strong van der Waals interactions between MBenes and MoS2 induces a delicate balance between the Fermi-level pinning and carrier tunneling efficiency, resulting in ultralow contact resistance down to 41.6 Ω μm. The contact performance of screened Nb2BO2-MoS2 and Nb2B(OH)2-MoS2 junctions can be competed with previous records using semimetals Sb and Bi as the contacts of MoS2 devices. |
| format | Article |
| id | doaj-art-5b6cc18e3b034b5ab3ef505b864d2020 |
| institution | OA Journals |
| issn | 2057-3960 |
| language | English |
| publishDate | 2025-05-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj Computational Materials |
| spelling | doaj-art-5b6cc18e3b034b5ab3ef505b864d20202025-08-20T02:34:07ZengNature Portfolionpj Computational Materials2057-39602025-05-0111111010.1038/s41524-025-01640-3Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limitMeng Li0Dan Cao1Dabao Xie2Meiying Gong3Congmin Zhang4Tao You5Jing Zhou6Xiaoshuang Chen7Haibo Shu8College of Science, China Jiliang UniversityCollege of Science, China Jiliang UniversityCollege of Optical and Electronic Technology, China Jiliang UniversityCollege of Optical and Electronic Technology, China Jiliang UniversityCollege of Optical and Electronic Technology, China Jiliang UniversityCollege of Science, China Jiliang UniversityState Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of ScienceState Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of ScienceCollege of Optical and Electronic Technology, China Jiliang UniversityAbstract The realization of ultralow-resistance contacts in two-dimensional semiconductors such as transition metal dichalcogenides (TMDs) is pivotal for advancing transistor scaling toward the end of technology roadmap. In this work, by means of high-throughput first-principles calculations, we identify that highly stable two-dimensional metallic MBenes with large abundance of density of states are potential for achieving low-resistance MBene-TMD contacts at the quantum limit. We reveal that local built-in electric field at MBene-MoS2 interfaces driven by interfacial polarization enables tunable band shift of MoS2 channel, which allows for obtaining p-type Ohmic contact. The strong van der Waals interactions between MBenes and MoS2 induces a delicate balance between the Fermi-level pinning and carrier tunneling efficiency, resulting in ultralow contact resistance down to 41.6 Ω μm. The contact performance of screened Nb2BO2-MoS2 and Nb2B(OH)2-MoS2 junctions can be competed with previous records using semimetals Sb and Bi as the contacts of MoS2 devices.https://doi.org/10.1038/s41524-025-01640-3 |
| spellingShingle | Meng Li Dan Cao Dabao Xie Meiying Gong Congmin Zhang Tao You Jing Zhou Xiaoshuang Chen Haibo Shu Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit npj Computational Materials |
| title | Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit |
| title_full | Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit |
| title_fullStr | Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit |
| title_full_unstemmed | Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit |
| title_short | Computational discovery of metallic MBenes for two-dimensional semiconductor contacts approaching the quantum limit |
| title_sort | computational discovery of metallic mbenes for two dimensional semiconductor contacts approaching the quantum limit |
| url | https://doi.org/10.1038/s41524-025-01640-3 |
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