Mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles study
The basic electronic and mechanical properties of 2-Pmmn borophene and their strain and electric field-dependence are studied by the first-principles calculations. The Young’s moduli are 236 and 89 GPa in the armchair and zigzag directions, respectively, indicating that the borophene has giant mecha...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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IOP Publishing
2021-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ac04ec |
| _version_ | 1797746589705437184 |
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| author | Xiaoyuan Wang Rongyao Wu Tao Xu Yang Gao |
| author_facet | Xiaoyuan Wang Rongyao Wu Tao Xu Yang Gao |
| author_sort | Xiaoyuan Wang |
| collection | DOAJ |
| description | The basic electronic and mechanical properties of 2-Pmmn borophene and their strain and electric field-dependence are studied by the first-principles calculations. The Young’s moduli are 236 and 89 GPa in the armchair and zigzag directions, respectively, indicating that the borophene has giant mechanical anisotropy. We also find that the borophene presents anisotropic electronic properties. The borophene is electroconductive in armchair direction but has a bandgap in the zigzag direction. To modulate the band structure, we applied strain and electric fields on borophene, and find that, the resistance of borophene decreases with the increase of applied strain, while the applied electric field has almost no effect on its band structure. The enhanced conductivity of borophene upon applied strain is ascribed to the expansion of the buckled structure through the analysis of the charge density of the strained borophene. |
| first_indexed | 2024-03-12T15:38:59Z |
| format | Article |
| id | doaj.art-2eeae8adddf3488e8392f1681341a59c |
| institution | Directory Open Access Journal |
| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:38:59Z |
| publishDate | 2021-01-01 |
| publisher | IOP Publishing |
| record_format | Article |
| series | Materials Research Express |
| spelling | doaj.art-2eeae8adddf3488e8392f1681341a59c2023-08-09T16:03:34ZengIOP PublishingMaterials Research Express2053-15912021-01-018606500310.1088/2053-1591/ac04ecMechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles studyXiaoyuan Wang0https://orcid.org/0000-0001-5018-3149Rongyao Wu1Tao Xu2Yang Gao3https://orcid.org/0000-0002-1069-2157Key Laboratory of Pressure Systems and Safety, Ministry of Education, School of Mechanical Power and Engineering, East China University of Science and Technology , Shanghai, 200237, People’s Republic of ChinaKey Laboratory of Pressure Systems and Safety, Ministry of Education, School of Mechanical Power and Engineering, East China University of Science and Technology , Shanghai, 200237, People’s Republic of ChinaNingbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo 315201, People’s Republic of ChinaKey Laboratory of Pressure Systems and Safety, Ministry of Education, School of Mechanical Power and Engineering, East China University of Science and Technology , Shanghai, 200237, People’s Republic of ChinaThe basic electronic and mechanical properties of 2-Pmmn borophene and their strain and electric field-dependence are studied by the first-principles calculations. The Young’s moduli are 236 and 89 GPa in the armchair and zigzag directions, respectively, indicating that the borophene has giant mechanical anisotropy. We also find that the borophene presents anisotropic electronic properties. The borophene is electroconductive in armchair direction but has a bandgap in the zigzag direction. To modulate the band structure, we applied strain and electric fields on borophene, and find that, the resistance of borophene decreases with the increase of applied strain, while the applied electric field has almost no effect on its band structure. The enhanced conductivity of borophene upon applied strain is ascribed to the expansion of the buckled structure through the analysis of the charge density of the strained borophene.https://doi.org/10.1088/2053-1591/ac04ecFirst-principles calculation2D materialsBoropheneElectrical propertiesStrain engineering |
| spellingShingle | Xiaoyuan Wang Rongyao Wu Tao Xu Yang Gao Mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles study Materials Research Express First-principles calculation 2D materials Borophene Electrical properties Strain engineering |
| title | Mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles study |
| title_full | Mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles study |
| title_fullStr | Mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles study |
| title_full_unstemmed | Mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles study |
| title_short | Mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields: a first-principles study |
| title_sort | mechanical and electrical properties of borophene and its band structure modulation via strain and electric fields a first principles study |
| topic | First-principles calculation 2D materials Borophene Electrical properties Strain engineering |
| url | https://doi.org/10.1088/2053-1591/ac04ec |
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