Berlin 2024 – scientific programme
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MA: Fachverband Magnetismus
MA 46: Poster II
MA 46.23: Poster
Thursday, March 21, 2024, 15:00–18:00, Poster C
A theoretical study of new polar and magnetic double perovskites for photovoltaic applications — •Neda Rahmani1, Alireza Shabani2, and Jost Adam3 — 1Niels Bohr International Academy, Niels Bohr Institute, University of Copenhagen, Copenhagen, Denmark — 2Department of Electrical and Photonics Engineering, Photonic Nanotechnology, NanoPhoton, Technical University of Denmark (DTU), Copenhagen, Denmark — 3Computational Materials and Photonics, Kassel University, Kassel, Germany
Searching for novel functional materials has attracted significant interest for the breakthrough in photovoltaics to tackle the prevalent energy crisis. Through density functional theory calculations, we evaluate the structural, electronic, magnetic, and optical properties of new double perovskites Sn2MnTaO6 and Sn2FeTaO6 for potential photovoltaic applications. Our structural optimizations reveal a non-centrosymmetric distorted triclinic structure for the compounds. Using total energy calculations, antiferromagnetic and ferromagnetic orderings are predicted as the magnetic ground states for Sn2MnTaO6 and Sn2FeTaO6, respectively. The empty d orbitals of Ta5+-3d0 and partially filled d orbitals of Mn/Fe are the origins of ferroelectricity and magnetism in these double perovskites resulting in the potential multiferroicity. The structural stability, suitable band gap, and high absorption coefficient values of proposed compounds suggest they could be good candidates for photovoltaic applications.
Keywords: Photovoltaics; Double perovskite; Density Functional Theory; Multiferroicity; Absorption Coefficient