Electronic Characteristics of Layered Heterostructures Based on Graphene and Two-Dimensional Perovskites: First-Principle Study
Layered perovskites have been actively studied due to their outstanding electronic and optical properties as well as kinetic stability. Layered perovskites with hexagonal symmetry have special electronic properties, such as the Dirac cone in the band structure, similar to graphene. In the presented...
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2025-04-01
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| author | Lev Zubkov Pavel Kulyamin Konstantin Grishakov Savaş Kaya Konstantin Katin Mikhail Maslov |
| author_facet | Lev Zubkov Pavel Kulyamin Konstantin Grishakov Savaş Kaya Konstantin Katin Mikhail Maslov |
| author_sort | Lev Zubkov |
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| description | Layered perovskites have been actively studied due to their outstanding electronic and optical properties as well as kinetic stability. Layered perovskites with hexagonal symmetry have special electronic properties, such as the Dirac cone in the band structure, similar to graphene. In the presented study, the heterostructure of single-layer all-inorganic lead-free hexagonal perovskite of the A<sub>3</sub>B<sub>2</sub>X<sub>9</sub> type (A = Cs, Rb, K; B = In, Sb; X = Cl, Br) and graphene (Gr) was studied. The structural and electronic characteristics of A<sub>3</sub>B<sub>2</sub>X<sub>9</sub> and the A<sub>3</sub>B<sub>2</sub>X<sub>9</sub>/Gr composite were calculated using density functional theory. It was found that graphene is not deformed, while the main deformation is observed only in perovskite. B-X bonds have different sensitivities to stretching or compression. The Fermi level of the A<sub>3</sub>In<sub>2</sub>X<sub>9</sub>/Gr composite can be shifted down from the Dirac point, which can be used to create optoelectronic devices or as spacer layers for graphene-based resonant tunneling nanostructures. |
| format | Article |
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| language | English |
| publishDate | 2025-04-01 |
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| spelling | doaj-art-d06c4ff16b124d97b83d6bdeb7f46e882025-08-20T02:17:14ZengMDPI AGColloids and Interfaces2504-53772025-04-01922310.3390/colloids9020023Electronic Characteristics of Layered Heterostructures Based on Graphene and Two-Dimensional Perovskites: First-Principle StudyLev Zubkov0Pavel Kulyamin1Konstantin Grishakov2Savaş Kaya3Konstantin Katin4Mikhail Maslov5Laboratory of 2D Nanomaterials in Electronics, Photonics and Spintronics, National Research Nuclear University “MEPhI”, 31 Kashirskoe sh., 115409 Moscow, RussiaLaboratory of 2D Nanomaterials in Electronics, Photonics and Spintronics, National Research Nuclear University “MEPhI”, 31 Kashirskoe sh., 115409 Moscow, RussiaLaboratory of 2D Nanomaterials in Electronics, Photonics and Spintronics, National Research Nuclear University “MEPhI”, 31 Kashirskoe sh., 115409 Moscow, RussiaDepartment of Chemistry, Faculty of Science, Sivas Cumhuriyet University, Sivas 58140, TurkeyLaboratory of 2D Nanomaterials in Electronics, Photonics and Spintronics, National Research Nuclear University “MEPhI”, 31 Kashirskoe sh., 115409 Moscow, RussiaLaboratory of 2D Nanomaterials in Electronics, Photonics and Spintronics, National Research Nuclear University “MEPhI”, 31 Kashirskoe sh., 115409 Moscow, RussiaLayered perovskites have been actively studied due to their outstanding electronic and optical properties as well as kinetic stability. Layered perovskites with hexagonal symmetry have special electronic properties, such as the Dirac cone in the band structure, similar to graphene. In the presented study, the heterostructure of single-layer all-inorganic lead-free hexagonal perovskite of the A<sub>3</sub>B<sub>2</sub>X<sub>9</sub> type (A = Cs, Rb, K; B = In, Sb; X = Cl, Br) and graphene (Gr) was studied. The structural and electronic characteristics of A<sub>3</sub>B<sub>2</sub>X<sub>9</sub> and the A<sub>3</sub>B<sub>2</sub>X<sub>9</sub>/Gr composite were calculated using density functional theory. It was found that graphene is not deformed, while the main deformation is observed only in perovskite. B-X bonds have different sensitivities to stretching or compression. The Fermi level of the A<sub>3</sub>In<sub>2</sub>X<sub>9</sub>/Gr composite can be shifted down from the Dirac point, which can be used to create optoelectronic devices or as spacer layers for graphene-based resonant tunneling nanostructures.https://www.mdpi.com/2504-5377/9/2/23perovskitesgraphene2D materialscompositesstructureelectronic properties |
| spellingShingle | Lev Zubkov Pavel Kulyamin Konstantin Grishakov Savaş Kaya Konstantin Katin Mikhail Maslov Electronic Characteristics of Layered Heterostructures Based on Graphene and Two-Dimensional Perovskites: First-Principle Study Colloids and Interfaces perovskites graphene 2D materials composites structure electronic properties |
| title | Electronic Characteristics of Layered Heterostructures Based on Graphene and Two-Dimensional Perovskites: First-Principle Study |
| title_full | Electronic Characteristics of Layered Heterostructures Based on Graphene and Two-Dimensional Perovskites: First-Principle Study |
| title_fullStr | Electronic Characteristics of Layered Heterostructures Based on Graphene and Two-Dimensional Perovskites: First-Principle Study |
| title_full_unstemmed | Electronic Characteristics of Layered Heterostructures Based on Graphene and Two-Dimensional Perovskites: First-Principle Study |
| title_short | Electronic Characteristics of Layered Heterostructures Based on Graphene and Two-Dimensional Perovskites: First-Principle Study |
| title_sort | electronic characteristics of layered heterostructures based on graphene and two dimensional perovskites first principle study |
| topic | perovskites graphene 2D materials composites structure electronic properties |
| url | https://www.mdpi.com/2504-5377/9/2/23 |
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