Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study

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dc.creatorPaschal, Catherine
dc.creatorPogrebnoi, Alexander M.
dc.creatorPogrebnaya, Tatiana P.
dc.date2021-05-04T06:27:59Z
dc.date2021-05-04T06:27:59Z
dc.date2021-04-17
dc.date.accessioned2022-10-25T09:24:40Z
dc.date.available2022-10-25T09:24:40Z
dc.descriptionThis research article published by Springer Nature Switzerland AG., 2021
dc.descriptionThe orthorhombic phase of guanidinium tin halide perovskites C(NH2)3SnX3, X = Cl, Br, I has been studied by quantum chemical method. The lattice parameters are optimized to obtain the minimum energy using the density functional theory with the generalized gradient approximation, GGA-PBE. The Kohn–Sham electronic band structures have been computed; the materials have direct bandgaps of 3.00, 2.47, and 1.78 eV for the C(NH2)3SnCl3, C(NH2)3SnBr3, and C(NH2)3SnI3, respectively, situated at the gamma symmetry points. The projected densities of states are analyzed and the contribution of the p- and s-states of the tin and halogen atoms evaluated. For the GUASnX3 compounds, thermodynamic stability to different decomposition routes has been assessed and standard enthalpies of formation obtained.
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dc.identifierhttps://doi.org/10.1007/s00339-021-04504-x
dc.identifierhttps://dspace.nm-aist.ac.tz/handle/20.500.12479/1163
dc.identifier.urihttp://hdl.handle.net/123456789/95663
dc.languageen
dc.publisherSpringer Nature Switzerland AG.
dc.subjectGuanidinium
dc.subjectLead-free
dc.subjectEnthalpy of formation
dc.subjectThe density of states
dc.subjectOrthorhombic
dc.titleGuanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study
dc.typeArticle

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