Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics
Abstract In this work, we introduce a 2D materials family with chemical formula MX2 (M={As, Sb, Bi} and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted by systematic ab-initio structure search calculations in two dimensions. Using density-functional theory an...
| Main Authors: | , , , , , , |
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| Format: | Article |
| Language: | English |
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Nature Portfolio
2024-01-01
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| Series: | npj 2D Materials and Applications |
| Online Access: | https://doi.org/10.1038/s41699-023-00439-4 |
| _version_ | 1797355696615849984 |
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| author | José D. Mella Muralidhar Nalabothula Francisco Muñoz Karin M. Rabe Ludger Wirtz Sobhit Singh Aldo H. Romero |
| author_facet | José D. Mella Muralidhar Nalabothula Francisco Muñoz Karin M. Rabe Ludger Wirtz Sobhit Singh Aldo H. Romero |
| author_sort | José D. Mella |
| collection | DOAJ |
| description | Abstract In this work, we introduce a 2D materials family with chemical formula MX2 (M={As, Sb, Bi} and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted by systematic ab-initio structure search calculations in two dimensions. Using density-functional theory and many-body perturbation theory, we study the structural, vibrational, electronic, optical, and excitonic properties of the predicted MX2 family. Our calculations reveal that the predicted SbX2 and BiX2 monolayers are stable while the AsX 2 layers exhibit an in-plane ferroelectric instability. All materials display strong excitonic effects and good optical absorption within the infrared-to-visible range. Hence, these monolayers can harvest solar energy and serve in optoelectronics applications. Furthermore, our results indicate that exfoliation of the predicted MX2 monolayers from their bulk counterparts is experimentally viable. |
| first_indexed | 2024-03-08T14:14:49Z |
| format | Article |
| id | doaj.art-1bcd435c85e44c32958bbb785001b6cc |
| institution | Directory Open Access Journal |
| issn | 2397-7132 |
| language | English |
| last_indexed | 2024-03-08T14:14:49Z |
| publishDate | 2024-01-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | npj 2D Materials and Applications |
| spelling | doaj.art-1bcd435c85e44c32958bbb785001b6cc2024-01-14T12:25:10ZengNature Portfolionpj 2D Materials and Applications2397-71322024-01-01811810.1038/s41699-023-00439-4Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronicsJosé D. Mella0Muralidhar Nalabothula1Francisco Muñoz2Karin M. Rabe3Ludger Wirtz4Sobhit Singh5Aldo H. Romero6Departamento de Física, Facultad de Ciencias Físicas y Matemáticas, Universidad de ChileDepartment of Physics and Materials Science, University of LuxembourgCenter for the Development of Nanoscience and Nanotechnology (CEDENNA)Department of Physics and Astronomy, Rutgers UniversityDepartment of Physics and Materials Science, University of LuxembourgDepartment of Mechanical Engineering, University of RochesterDepartment of Physics and Materials Science, University of LuxembourgAbstract In this work, we introduce a 2D materials family with chemical formula MX2 (M={As, Sb, Bi} and X={S, Se, Te}) having a rectangular 2D lattice. This materials family has been predicted by systematic ab-initio structure search calculations in two dimensions. Using density-functional theory and many-body perturbation theory, we study the structural, vibrational, electronic, optical, and excitonic properties of the predicted MX2 family. Our calculations reveal that the predicted SbX2 and BiX2 monolayers are stable while the AsX 2 layers exhibit an in-plane ferroelectric instability. All materials display strong excitonic effects and good optical absorption within the infrared-to-visible range. Hence, these monolayers can harvest solar energy and serve in optoelectronics applications. Furthermore, our results indicate that exfoliation of the predicted MX2 monolayers from their bulk counterparts is experimentally viable.https://doi.org/10.1038/s41699-023-00439-4 |
| spellingShingle | José D. Mella Muralidhar Nalabothula Francisco Muñoz Karin M. Rabe Ludger Wirtz Sobhit Singh Aldo H. Romero Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics npj 2D Materials and Applications |
| title | Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics |
| title_full | Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics |
| title_fullStr | Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics |
| title_full_unstemmed | Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics |
| title_short | Prediction of BiS2-type pnictogen dichalcogenide monolayers for optoelectronics |
| title_sort | prediction of bis2 type pnictogen dichalcogenide monolayers for optoelectronics |
| url | https://doi.org/10.1038/s41699-023-00439-4 |
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