The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO
The development of two-dimensional (2D) materials has received wide attention as a generation of optoelectronics, thermoelectric, and other applications. In this study, a novel 2D material, PbN, is proposed as an elemental method using the prototype of a recent reported nitride (J. Phys. Chem. C 202...
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| Format: | Article |
| Language: | English |
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Frontiers Media S.A.
2024-04-01
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| Series: | Frontiers in Chemistry |
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| Online Access: | https://www.frontiersin.org/articles/10.3389/fchem.2024.1382850/full |
| _version_ | 1827278381486440448 |
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| author | Zhang Cheng Yuelei Wang Ruxin Zheng Weihua Mu |
| author_facet | Zhang Cheng Yuelei Wang Ruxin Zheng Weihua Mu |
| author_sort | Zhang Cheng |
| collection | DOAJ |
| description | The development of two-dimensional (2D) materials has received wide attention as a generation of optoelectronics, thermoelectric, and other applications. In this study, a novel 2D material, PbN, is proposed as an elemental method using the prototype of a recent reported nitride (J. Phys. Chem. C 2023, 127, 43, 21,006–21014). Based on first-principle calculations, the PbN monolayer is investigated as stable at 900 K, and the isotropic mechanical behavior is addressed by the Young’s modulus and Poisson’s ratio at 67.4 N m–1 and 0.15, respectively. The PbN monolayer also presents excellent catalytic performance with Gibbs free energy of 0.41 eV. Zero bandgap is found for the PbN monolayer, and it can be opened at about 0.128 eV by forming a heterostructure with CdO. Furthermore, the PbN/CdO is constructed by Van der Waals interaction, while the apparent potential drop and charge transfer are investigated at the interface. The PbN/CdO heterostructure also possesses excellent light absorption properties. The results provide theoretical guidance for the design of layered functional materials. |
| first_indexed | 2024-04-24T07:56:56Z |
| format | Article |
| id | doaj.art-3aa151c3b7b44334a1cc3fc7eb3f7a9e |
| institution | Directory Open Access Journal |
| issn | 2296-2646 |
| language | English |
| last_indexed | 2024-04-24T07:56:56Z |
| publishDate | 2024-04-01 |
| publisher | Frontiers Media S.A. |
| record_format | Article |
| series | Frontiers in Chemistry |
| spelling | doaj.art-3aa151c3b7b44334a1cc3fc7eb3f7a9e2024-04-18T05:06:01ZengFrontiers Media S.A.Frontiers in Chemistry2296-26462024-04-011210.3389/fchem.2024.13828501382850The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdOZhang Cheng0Yuelei Wang1Ruxin Zheng2Weihua Mu3Department of Automotive and Mechanical Engineering, Anhui Communications Vocational & Technical College, Hefei, ChinaFaculty of Mechanical and Electrical Engineering, Hainan Vocational University of Science and Technology, Haikou, ChinaSchool of Mechanical Engineering, Southeast University, Nanjing, ChinaWenzhou Institute, University of Chinese Academy of Sciences, Wenzhou, ChinaThe development of two-dimensional (2D) materials has received wide attention as a generation of optoelectronics, thermoelectric, and other applications. In this study, a novel 2D material, PbN, is proposed as an elemental method using the prototype of a recent reported nitride (J. Phys. Chem. C 2023, 127, 43, 21,006–21014). Based on first-principle calculations, the PbN monolayer is investigated as stable at 900 K, and the isotropic mechanical behavior is addressed by the Young’s modulus and Poisson’s ratio at 67.4 N m–1 and 0.15, respectively. The PbN monolayer also presents excellent catalytic performance with Gibbs free energy of 0.41 eV. Zero bandgap is found for the PbN monolayer, and it can be opened at about 0.128 eV by forming a heterostructure with CdO. Furthermore, the PbN/CdO is constructed by Van der Waals interaction, while the apparent potential drop and charge transfer are investigated at the interface. The PbN/CdO heterostructure also possesses excellent light absorption properties. The results provide theoretical guidance for the design of layered functional materials.https://www.frontiersin.org/articles/10.3389/fchem.2024.1382850/fulltwo-dimensional materialsPBNmechanical propertiesheterostructureapplications |
| spellingShingle | Zhang Cheng Yuelei Wang Ruxin Zheng Weihua Mu The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO Frontiers in Chemistry two-dimensional materials PBN mechanical properties heterostructure applications |
| title | The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO |
| title_full | The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO |
| title_fullStr | The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO |
| title_full_unstemmed | The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO |
| title_short | The prediction of two-dimensional PbN: opened bandgap in heterostructure with CdO |
| title_sort | prediction of two dimensional pbn opened bandgap in heterostructure with cdo |
| topic | two-dimensional materials PBN mechanical properties heterostructure applications |
| url | https://www.frontiersin.org/articles/10.3389/fchem.2024.1382850/full |
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