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

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dc.contributor.author Paschal, Catherine
dc.contributor.author Pogrebnoi, Alexander M.
dc.contributor.author Pogrebnaya, Tatiana P.
dc.date.accessioned 2021-05-04T06:27:59Z
dc.date.available 2021-05-04T06:27:59Z
dc.date.issued 2021-04-17
dc.identifier.uri https://doi.org/10.1007/s00339-021-04504-x
dc.identifier.uri https://dspace.nm-aist.ac.tz/handle/20.500.12479/1163
dc.description This research article published by Springer Nature Switzerland AG., 2021 en_US
dc.description.abstract The 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. en_US
dc.language.iso en en_US
dc.publisher Springer Nature Switzerland AG. en_US
dc.subject Guanidinium en_US
dc.subject Lead-free en_US
dc.subject Enthalpy of formation en_US
dc.subject The density of states en_US
dc.subject Orthorhombic en_US
dc.title Guanidinium tin halide perovskites: structural, electronic, and thermodynamic properties by quantum chemical study en_US
dc.type Article en_US


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