First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc Oxide
The creation of van der Waals heterostructures with tunable properties from various combinations of modern 2D materials is one of the promising tasks of nanoelectronics, focused on improving the parameters of electronic nanodevices. In this paper, using ab initio methods, we theoretically predict th...
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MDPI AG
2022-06-01
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| Series: | Journal of Composites Science |
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| Online Access: | https://www.mdpi.com/2504-477X/6/6/163 |
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| author | Michael M. Slepchenkov Dmitry A. Kolosov Olga E. Glukhova |
| author_facet | Michael M. Slepchenkov Dmitry A. Kolosov Olga E. Glukhova |
| author_sort | Michael M. Slepchenkov |
| collection | DOAJ |
| description | The creation of van der Waals heterostructures with tunable properties from various combinations of modern 2D materials is one of the promising tasks of nanoelectronics, focused on improving the parameters of electronic nanodevices. In this paper, using ab initio methods, we theoretically predict the existence of new three-layer van der Waals zinc oxide/blue phosphorus/zinc oxide (ZnO/BlueP/ZnO) heterostructure with AAA, ABA, ABC layer packing types. It is found that AAA-, ABA-, and ABC-stacked ZnO/BlueP/ZnO heterostructures are semiconductors with a gap of about 0.7 eV. The dynamic conductivity and absorption spectra are calculated in the wavelength range of 200–2000 nm. It is revealed that the BlueP monolayer makes the greatest contribution to the formation of the profiles the dynamic conductivity and absorption coefficient spectrums of the ZnO/BlueP/ZnO heterostructure. This is indicated by the fact that, for the ZnO/BlueP/ZnO heterostructure, conductivity anisotropy is observed at different directions of wave polarization, as for blue phosphorus. It has been established that the absorption maximum of the heterostructure falls in the middle ultraviolet range, and, starting from a wavelength of 700 nm, there is a complete absence of absorption. The type of layer packing has practically no effect on the regularities in the formation of the spectra of dynamic conductivity and the absorption coefficient, which is important from the point of view of their application in optoelectronics. |
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| issn | 2504-477X |
| language | English |
| last_indexed | 2024-03-09T23:25:20Z |
| publishDate | 2022-06-01 |
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| record_format | Article |
| series | Journal of Composites Science |
| spelling | doaj.art-5e1c37d55f794074a9a234a41adcac7f2023-11-23T17:18:30ZengMDPI AGJournal of Composites Science2504-477X2022-06-016616310.3390/jcs6060163First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc OxideMichael M. Slepchenkov0Dmitry A. Kolosov1Olga E. Glukhova2Institute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, RussiaInstitute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, RussiaInstitute of Physics, Saratov State University, Astrakhanskaya Street 83, 410012 Saratov, RussiaThe creation of van der Waals heterostructures with tunable properties from various combinations of modern 2D materials is one of the promising tasks of nanoelectronics, focused on improving the parameters of electronic nanodevices. In this paper, using ab initio methods, we theoretically predict the existence of new three-layer van der Waals zinc oxide/blue phosphorus/zinc oxide (ZnO/BlueP/ZnO) heterostructure with AAA, ABA, ABC layer packing types. It is found that AAA-, ABA-, and ABC-stacked ZnO/BlueP/ZnO heterostructures are semiconductors with a gap of about 0.7 eV. The dynamic conductivity and absorption spectra are calculated in the wavelength range of 200–2000 nm. It is revealed that the BlueP monolayer makes the greatest contribution to the formation of the profiles the dynamic conductivity and absorption coefficient spectrums of the ZnO/BlueP/ZnO heterostructure. This is indicated by the fact that, for the ZnO/BlueP/ZnO heterostructure, conductivity anisotropy is observed at different directions of wave polarization, as for blue phosphorus. It has been established that the absorption maximum of the heterostructure falls in the middle ultraviolet range, and, starting from a wavelength of 700 nm, there is a complete absence of absorption. The type of layer packing has practically no effect on the regularities in the formation of the spectra of dynamic conductivity and the absorption coefficient, which is important from the point of view of their application in optoelectronics.https://www.mdpi.com/2504-477X/6/6/163van der Waals heterostructuresblue phosphoruszinc oxidedensity functional theoryband structuredynamical conductivity |
| spellingShingle | Michael M. Slepchenkov Dmitry A. Kolosov Olga E. Glukhova First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc Oxide Journal of Composites Science van der Waals heterostructures blue phosphorus zinc oxide density functional theory band structure dynamical conductivity |
| title | First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc Oxide |
| title_full | First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc Oxide |
| title_fullStr | First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc Oxide |
| title_full_unstemmed | First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc Oxide |
| title_short | First-Principles Study of Electronic and Optical Properties of Tri-Layered van der Waals Heterostructures Based on Blue Phosphorus and Zinc Oxide |
| title_sort | first principles study of electronic and optical properties of tri layered van der waals heterostructures based on blue phosphorus and zinc oxide |
| topic | van der Waals heterostructures blue phosphorus zinc oxide density functional theory band structure dynamical conductivity |
| url | https://www.mdpi.com/2504-477X/6/6/163 |
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