Graphene-like Dispersion and Strong Optical Absorption in Two-Dimensional RP-type Sr3Ti2S7 Perovskite
Journal article
Liu, H., Gao, R., Yang, J., Banthia, R.D., Yang, F., Wang, T., Upadhyaya, H. and Jain, S. (2023). Graphene-like Dispersion and Strong Optical Absorption in Two-Dimensional RP-type Sr3Ti2S7 Perovskite. Crystal Growth & Design. 23 (12), pp. 8575-8583. https://doi.org/10.1021/acs.cgd.3c00608
| Authors | Liu, H., Gao, R., Yang, J., Banthia, R.D., Yang, F., Wang, T., Upadhyaya, H. and Jain, S. |
|---|---|
| Abstract | Two-dimensional (2D) Ruddlesden–Popper (RP) perovskite alloys have recently become attractive due to many desired physical properties originating from distinct van der Waals-type layered structures. In this work, a novel 2D RP-type Sr3Ti2S7 perovskite material design is proposed by using first-principles calculations. Our results reveal that the 2D Sr3Ti2S7 perovskite possesses dynamically stable structures, direct band structures with a band gap value of 0.86 eV, and a smaller effective mass (0.15/0.25 m0 for electron/hole) than MAPbI3 and phosphorene. More importantly, 2D Sr3Ti2S7 possesses wide optical spectra (from infrared-to ultraviolet-light region) and a higher absorption coefficient (105 cm–1) than MAPbI3, silicon, and MoS2 in the visible-light region. Interestingly, we also find that the ideal Dirac-like linear dispersion can appear near the Fermi level in the electronic band structures when compressive strain is applied. Especially, the Dirac-cone-like band structures can be realized when compressive strain is enhanced to −6%, indicating ultrahigh carrier mobility. These properties make the 2D Sr3Ti2S7 perovskite a promising candidate for future applications in solar cells and optoelectronic devices. |
| Keywords | Condensed Matter Physics; General Materials Science; General Chemistry |
| Year | 2023 |
| Journal | Crystal Growth & Design |
| Journal citation | 23 (12), pp. 8575-8583 |
| Publisher | American Chemical Society (ACS) |
| ISSN | 1528-7483 |
| 1528-7505 | |
| Digital Object Identifier (DOI) | https://doi.org/10.1021/acs.cgd.3c00608 |
| Funder/Client | Natural Science Foundation of Shanxi Province |
| Cranfield University | |
| Henan Normal University | |
| National Natural Science Foundation of China | |
| Henan Provincial Science and Technology Research Project | |
| Henan Province College Youth Backbone Teacher Project | |
| Publication dates | |
| Online | 15 Nov 2023 |
| Publication process dates | |
| Accepted | 18 Oct 2023 |
| Deposited | 28 Nov 2023 |
| Publisher's version | License File Access Level Open |
| License | https://creativecommons.org/licenses/by/4.0/ |
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| liu-et-al-2023-graphene-like-dispersion-and-strong-optical-absorption-in-two-dimensional-rp-type-sr3ti2s7-perovskite.pdf | ||
| License: CC BY 4.0 | ||
| File access level: Open | ||
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