Graphene-like dispersion and strong optical absorption in two-dimensional RP-type Sr3Ti2S7 perovskite

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dc.contributor.authorLiu, Hairui
dc.contributor.authorGao, Rui
dc.contributor.authorYang, Jien
dc.contributor.authorBanthia, Rohan Dinesh
dc.contributor.authorYang, Feng
dc.contributor.authorWang, Tianxing
dc.contributor.authorUpadhyaya, Hari
dc.contributor.authorJain, Sagar M.
dc.date.accessioned2024-02-28T14:13:46Z
dc.date.available2024-02-28T14:13:46Z
dc.date.issued2023-11-15
dc.description.abstractTwo-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.en_UK
dc.identifier.citationLiu H, Gao R, Yang J, et al., (2023) Graphene-like dispersion and strong optical absorption in two-dimensional RP-type Sr3Ti2S7 perovskite. Crystal Growth & Design, Volume 23, Issue 12, November 2023, pp. 8575-8583en_UK
dc.identifier.issn1528-7483
dc.identifier.urihttps://doi.org/10.1021/acs.cgd.3c00608
dc.identifier.urihttps://dspace.lib.cranfield.ac.uk/handle/1826/20896
dc.language.isoenen_UK
dc.publisherAmerican Chemical Societyen_UK
dc.rightsAttribution 4.0 International*
dc.rights.urihttp://creativecommons.org/licenses/by/4.0/*
dc.titleGraphene-like dispersion and strong optical absorption in two-dimensional RP-type Sr3Ti2S7 perovskiteen_UK
dc.typeArticleen_UK
dcterms.dateAccepted2023-10-18

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