Ruddlesden-Popper perovskite MnCaTa 2 O 7 with space group P2 1nm is investigated through density functional theory. This compound has distorted structure due to tilting and rotation of different oxygen octahedrons. The calculated structural properties are found consistent with experiments. The magnetic phase optimizations and magnetic susceptibility reveal the G-type antiferromagnetic nature of the compound. The electronic properties show that this material is semiconductor with band gap 2.15 eV and the semiconducting nature is also confirmed through electrical conductivity estimation. Optical properties show that this material exists in the visible range of electromagnetic spectrum and could be used in optoelectronics and photodetectors. Using Cu/Spiro-MeOTAD/MnCaTa 2 O 7 /WS 2 /FTO as a solar cell device with Spiro-MeOTAD is HTL, MnCaTa 2 O 7 is an absorbing layer, WS 2 is ETL and FTO is the front contact, gives a solar cell properties which are useful for photovoltaic applications with corresponding values of Jsc, Voc, fill factor and power convergence efficiency are 13.60 mA/cm 2 , 1.44 V, 85.30 % and 16.71 % respectively. The Berry phase polarization for MnCaTa2O7 is 5.49 μC/cm 2 suggests that this compound could be used in electronic and spintronic devices.
Ahmad et al. (Mon,) studied this question.