Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study (doi:10.34691/FK2/PXNHBG)

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Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study

doi:10.34691/FK2/PXNHBG

Repositorio de datos de investigación de la Universidad de Chile

2021-11-19

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Menéndez-Proupin, Eduardo; Grover, Shivani; Montero-Alejo, Ana L.; Midgley, Scott D.; Butler, Keith T.; Grau-Crespo, Ricardo, 2021, "Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study", https://doi.org/10.34691/FK2/PXNHBG, Repositorio de datos de investigación de la Universidad de Chile, V1

Data supporting Mixed-anion mixed-cation perovskite (FAPbI3)0.875(MAPbBr3)0.125: an ab initio molecular dynamics study

doi:10.34691/FK2/PXNHBG

Menéndez-Proupin, Eduardo (Departamento de Física Aplicada I, Escuela Politécnica Superior, Universidad de Sevilla, Departamento de Física, Facultad de Ciencias, Universidad de Chile)

Grover, Shivani (Department of Chemistry, University of Reading)

Montero-Alejo, Ana L. (Departamento de Física, Facultad de Ciencias Naturales, Matemática y del Medio Ambiente (FCNMM), Universidad Tecnológica Metropolitana)

Midgley, Scott D. (Department of Chemistry, University of Reading)

Butler, Keith T. (SciML, Scientific Computing Division, Rutherford Appleton Laboratory)

Grau-Crespo, Ricardo (Department of Chemistry, University of Reading)

Repositorio de datos de investigación de la Universidad de Chile

Menéndez-Proupin, Eduardo

Menéndez-Proupin, Eduardo

2021-07-06

https://doi.org/10.34691/FK2/PXNHBG

Chemistry, Physics, perovskite, mixed cation, molecular dynamics

Data of a molecular dynamics simulation of the mixed cation and mixed halide perovskite (FAPbI3)0.875(MAPbBr3)0.125 , as well as the end compounds FAPbI3 and MAPbBr3.

This is contained in the Electronic Supplementary Information of the associated article, which is available free of charge at https://doi.org/10.1039/D1TA10860C

10.1039/D1TA10860C

J. Mater. Chem. A, 2022, Accepted Manuscript

2112.09795

arXiv:2112.09795 [cond-mat.mtrl-sci]

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FAPI-1-8-28ps.ener

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Energies of NVT molecular dynamics of FAPI. Time interval: 8-28 ps.

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FAPI-8-28ps-statistics.tar.bz2

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Statistics of MD simulation of FAPI. Time interval in equilibrium: 8-28 ps.

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FAPI-MAPBr-0-23ps-statistics.tar.bz2

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Statistics of FAPI(0.875)MAPBr(0.125) MD simulation. Time interval: 0-23 ps. Equilibrated after 5 ps.

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FAPI-MAPBr-1-0-23000.ener

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Energies of (FAPbI3)0.875(MAPbBr3)0.125 along a 23 ps simulation. The system is equilibrated after 5 ps.

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FAPI-MAPBr-1-23-31fs-COMVTOL.ener

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Energies of FAPI(0.875)MAPBr(0.125) in a MD simulation. Time interval: 23-31 ps. Center of mass is fixed with option COMVEL_TOL.

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FAPI-MAPBr-COMVTOL-23-31ps-statistics.tar.bz2

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Statistics of total energies in a MD simulation of FAPI(0.875)MAPBr(0.125), time interval 23-31ps, center of mass fixed with option COMVEL_TOL.

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FAPI-MAPBr-VC-relax.tar.bz2

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Variable cell optimization after molecular dynamics for FAPI(0.875)MAPBr(0.125)

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FAPI-MAPBr-pos-1-23-31ps-COMVTOL.xyz.bz2

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Position in MD simulation of FAPI(0.875)MAPbr(0.125), times 23ps-31ps. Option COMVEL_TOL to fix de center of mass was activated.

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FAPI-MAPBr-pos-1.xyz-15001-23000.bz2

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Coordinates of FAPI(0.875)MAPBr(0.125) along the MD simulation. Time interval: 15ps-23ps.

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FAPI-MAPBr-pos-1.xyz-5001-15000.bz2

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Coordinates of FAPI(0.875)MAPBr(0.125) along the MD simulation. Time interval: 5 ps-15ps.

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FAPI-MAPBr-vel-1-23-31ps-COMVTOL.xyz.bz2

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Velocities in MD simulation of FAPI(0.875)MAPBr(0.125), times 23ps-31ps. Option COMVET_TOL to fix de center of mass was activated.

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FAPI-MAPBr-vel-1.xyz-15001-23000.bz2

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Velocities of FAPI(0.875)MAPbr(0.125) in a MD simulation for time interval 15-23 ps.

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FAPI-MAPBr-vel-1.xyz-5001-15000.bz2

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Velocities of FAPI(0.875)MAPbr(0.125) in a MD simulation for time interval 5-15 ps.

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FAPI-VC-relax.tar.bz2

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Variable cell relaxation of FAPbI3.

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FAPI-pos-1-16001-28000.xyz.bz2

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Velocities of molecular dynamics simulation of FAPI. Time interval: 16-28 ps.

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FAPI-pos-1-8001-16000.xyz.bz2

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Coordinates of molecular dynamics simulation of FAPI. Time interval: 8-16 ps.

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FAPI-vel-1-12001-16000.xyz.bz2

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Velocities of molecular dynamics simulation of FAPI. Time interval: 12-16 ps.

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FAPI-vel-1-16001-28000.xyz.bz2

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Velocities of molecular dynamics simulation of FAPI. Time interval: 16-28 ps.

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FAPI-vel-1-8001-12000.xyz.bz2

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Velocities of molecular dynamics simulation of FAPI. Time interval: 8-12 ps.

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MAPBr-pos-1-18001-22000.xyz.bz2

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Coordinates of molecular dynamics of MAPbBr3. Time interval: 18-22ps.

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MAPBr-pos-1-22001-26000.xyz.bz2

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Coordinates of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps.

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MAPBr-pos-1-6001-18000.xyz.bz2

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Coordinates of molecular dynamics simulation of MAPbBr3. Time interval: 6-18ps.

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MAPBr-statistics-0-26ps.tar.bz2

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Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps.

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MAPBr-vel-1-18001-22000.xyz.bz2

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Statistics of MD simulation of MAPbBr3. Equilibrated in time interval 6-26ps.

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MAPBr-vel-1-22001-26000.xyz.bz2

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Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 22-26ps.

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MAPBr-vel-1.xyz-10001-18000.bz2

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Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 10-18ps.

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MAPBr-vel-1.xyz-6001-10000.bz2

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Velocities of molecular dynamics simulation of MAPbBr3. Time interval: 6-10ps.

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Special-coordinates-FAPI-MAPBr-mix-LOCPOT.tar

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Hartree potential function (LOCPOT files) for FAPbI3, MAPbBr3, andFaPbI3(0.875)MAPbBr3(0.125) computed with VASP for the special coordinates of these three compunds.

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Special-coordinates-FAPI-MAPBr-mix.tar.bz2

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Coordinates of special configurations that have HOMO and LUMO most close to the the VBM and CBM of the average DOS. These confgurations were used to compute the DOS and dielectric functions. Formats: *.vasp -> VASP POSCAR *.vesta : File for VESTA viewer. An updated version of this file is freely available as Supplementary Information at https://doi.org/10.1039/D1TA10860C

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Video-Br-1MA.mpg

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Animation of Br with one near MA in FAPI(0.875)MAPBr(0.125)

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Video-FA-v2.mpg

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Animation of FA in FAPI(0.875)MAPBr(0.125)

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Video-MA-3Br-v2.mpg

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Animation of MA surrounded by 3Br and 9I in FAPI(0.875)MAPBr(0.125)

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Video-MA-rot.mpg

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Animation of MA in FAPI(0.875)MAPBr(0.125)

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Video-MA.mpg

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Animation of MA in FAPI(0.875)MAPBr(0.125)

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dielectric.tar.bz2

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Calculations of the dielectric function in the Random Phase Approximation, with the hybrid functionals HSE06 and PBE0(0.188). VASP files.

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