A first-principles investigations of Lead-free SbPCa3 inverse perovskite for structural, electronic and optical properties with different DFT methods


Ahmed M. Bakar A. Erik O. S. Madina M. S. Dzhumagulova K.N. Quader A.
1 October 2024Elsevier B.V.

Physica B: Condensed Matter
2024#690

Lead free inverse perovskites are now subject of great interest due to their numerous applications. Density Functional Theory based first principles calculations are used to compute structural, elastic, mechanical, electronic and optical characteristics of SbPCa3. The optimized lattice constants of SbPCa3 are 5.389 Å, 5.327 Å and 5.324 Å using PBE-GGA, WC-GGA and PBEsol exchange and correlation functionals respectively. The structural properties are calculated by energy–volume optimization fitted by Birch–Murnaghan equation of state. The mechanical parameters like Poissons ratio, Pughs ratio, Cauchy pressure and anisotropic ratio indicate that SbPCa3 is brittle in nature. The under estimation of band gap with PBE-GGA and WC-GGA is improved by taking WC-mBJ potential which is specially designed for perovskites. The band structure revealed that SbPCa3 is a direct band gap material with energy gap of 0.736 eV (PBE-GGA), 0.666 eV (WC-GGA) and 2.594 eV (WC-mBJ). The effect of spin–orbit coupling has also been checked due to the involvement of heavy elements. The different optical parameters like dielectric constant, optical conductivity, energy loss function, refractive index and reflectivity are calculated. The detailed study suggests that SbPCa3 is a promising candidate for photovoltaic applications.

Band structures , Elastic constant , Inverse perovskites , Optical properties , PBEsol , WC-GGA , WC-mBJ

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Centre of Excellence in Solid State Physics, University of the Punjab, Lahore, 54000, Pakistan
Department of General Physics, Satbayev University, Almaty, 050013, Kazakhstan
Department of Plasma Physics, Nanotechnology and Computer Physics, al-Farabi Kazakh National University, Almaty, 050040, Kazakhstan
Institute of Physics, The Islamia University of Bahawalpur, Bahawalpur, 63100, Pakistan

Centre of Excellence in Solid State Physics
Department of General Physics
Department of Plasma Physics
Institute of Physics

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