Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devices
Using first−principles DFT calculations and taking into account the impact of in−plane biaxial strain, we thoroughly explore the optical, electronic, mechanical, transport, and photocatalytic properties of Al2OS/Ga2SSe vdWH. The most stable configuration of Al2OS/Ga2SSe vdWH is mechanically, thermal...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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Elsevier
2023-12-01
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| Series: | Next Materials |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2949822823000424 |
| _version_ | 1797237840914939904 |
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| author | Francis Opoku Albert Aniagyei Osei Akoto Edward Ebow Kwaansa-Ansah Noah Kyame Asare-Donkor Anthony Apeke Adimado |
| author_facet | Francis Opoku Albert Aniagyei Osei Akoto Edward Ebow Kwaansa-Ansah Noah Kyame Asare-Donkor Anthony Apeke Adimado |
| author_sort | Francis Opoku |
| collection | DOAJ |
| description | Using first−principles DFT calculations and taking into account the impact of in−plane biaxial strain, we thoroughly explore the optical, electronic, mechanical, transport, and photocatalytic properties of Al2OS/Ga2SSe vdWH. The most stable configuration of Al2OS/Ga2SSe vdWH is mechanically, thermally and dynamically stable. Moreover, Al2OS/Ga2SSe vdWH gives rise to an indirect semiconductor band gap (2.34 eV). The vdWH forms type−II band alignment, indicating that the photogenerated carriers are spatially separated due to the internal electric field, thus enhancing the photocatalytic performance. The results show that Al2OS/Ga2SSe vdWH under biaxial strain of ± 4% at pH = 0 is a promising candidate for water splitting. More importantly, it was found that the ΔGH of Al2OS/Ga2SSe vdWH (−0.18 eV) is smaller than those of the monolayers. Moreover, Al2OS/Ga2SSe vdWH has remarkably higher electrical conductivity than corresponding monolayers in n − type doping region, responsible for large power factor and suitable Seebeck coefficient, making it promising for thermoelectric device applications. It is worth noting that the vdWH offers important theoretical guidance for the development of next−generation optoelectronics, thermoelectric and solar energy devices. |
| first_indexed | 2024-04-24T17:26:09Z |
| format | Article |
| id | doaj.art-a461f0f5d291441abf3540dc3cbfd885 |
| institution | Directory Open Access Journal |
| issn | 2949-8228 |
| language | English |
| last_indexed | 2024-04-24T17:26:09Z |
| publishDate | 2023-12-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Next Materials |
| spelling | doaj.art-a461f0f5d291441abf3540dc3cbfd8852024-03-28T06:41:08ZengElsevierNext Materials2949-82282023-12-0114100042Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devicesFrancis Opoku0Albert Aniagyei1Osei Akoto2Edward Ebow Kwaansa-Ansah3Noah Kyame Asare-Donkor4Anthony Apeke Adimado5Department of Chemistry, Faculty of Physical and Computational Sciences, College of Science, Kwame Nkrumah University of Science and Technology, Kumasi, Ghana; Corresponding authors.Department of Basic Sciences, University of Health and Allied Sciences, Ho, Ghana; Corresponding authors.Department of Chemistry, Faculty of Physical and Computational Sciences, College of Science, Kwame Nkrumah University of Science and Technology, Kumasi, GhanaDepartment of Chemistry, Faculty of Physical and Computational Sciences, College of Science, Kwame Nkrumah University of Science and Technology, Kumasi, GhanaDepartment of Chemistry, Faculty of Physical and Computational Sciences, College of Science, Kwame Nkrumah University of Science and Technology, Kumasi, GhanaDepartment of Chemistry, Faculty of Physical and Computational Sciences, College of Science, Kwame Nkrumah University of Science and Technology, Kumasi, GhanaUsing first−principles DFT calculations and taking into account the impact of in−plane biaxial strain, we thoroughly explore the optical, electronic, mechanical, transport, and photocatalytic properties of Al2OS/Ga2SSe vdWH. The most stable configuration of Al2OS/Ga2SSe vdWH is mechanically, thermally and dynamically stable. Moreover, Al2OS/Ga2SSe vdWH gives rise to an indirect semiconductor band gap (2.34 eV). The vdWH forms type−II band alignment, indicating that the photogenerated carriers are spatially separated due to the internal electric field, thus enhancing the photocatalytic performance. The results show that Al2OS/Ga2SSe vdWH under biaxial strain of ± 4% at pH = 0 is a promising candidate for water splitting. More importantly, it was found that the ΔGH of Al2OS/Ga2SSe vdWH (−0.18 eV) is smaller than those of the monolayers. Moreover, Al2OS/Ga2SSe vdWH has remarkably higher electrical conductivity than corresponding monolayers in n − type doping region, responsible for large power factor and suitable Seebeck coefficient, making it promising for thermoelectric device applications. It is worth noting that the vdWH offers important theoretical guidance for the development of next−generation optoelectronics, thermoelectric and solar energy devices.http://www.sciencedirect.com/science/article/pii/S2949822823000424ThermoelectricWater splittingJanus Ga2SSeVan der Waals heterostructuresFirst-principles calculations |
| spellingShingle | Francis Opoku Albert Aniagyei Osei Akoto Edward Ebow Kwaansa-Ansah Noah Kyame Asare-Donkor Anthony Apeke Adimado Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devices Next Materials Thermoelectric Water splitting Janus Ga2SSe Van der Waals heterostructures First-principles calculations |
| title | Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devices |
| title_full | Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devices |
| title_fullStr | Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devices |
| title_full_unstemmed | Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devices |
| title_short | Investigation of 2D Janus Al2OS/Ga2SSe van der Waals heterojunction as next-generation thermoelectric and photocatalytic devices |
| title_sort | investigation of 2d janus al2os ga2sse van der waals heterojunction as next generation thermoelectric and photocatalytic devices |
| topic | Thermoelectric Water splitting Janus Ga2SSe Van der Waals heterostructures First-principles calculations |
| url | http://www.sciencedirect.com/science/article/pii/S2949822823000424 |
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