Theoretical investigations of structural, electronic, optical and thermoelectric properties of oxide halide perovskite ACoO3 (A=Nd, Pr or La)

Perovskite oxides have emerged as promising alternatives for photovoltaic devices due to their astonishing optoelectronic properties. Nevertheless, a density functional theory study was performed on the electronic, optical, and thermoelectric properties of ACoO(3) (A = Nd, Pr, and La) by TB-mBJ potentials. Based on the optimized structures, the observed results show that studied compounds display p-type semiconductor behavior with a bandgap of 1.95 eV, 1.08 eV, and 1.57 eV respectively. Hence, spherical charge density contours illustrate the ionic character of Nd/Pr/La/Co and O. The optical spectra are reported and discussed, the maximum absorption intensity for the LaCoO3 is ~& nbsp;20 x 10(4) cm around 400 nm. Furthermore, the figure of merit, the electrical and thermal conductivity of each compound are investigated by applying Boltzmann transport theory, the high mobility of carriers enhances the Seebeck coefficient and electrical conductivity of ACoO(3) (A = Nd, Pr, and La) materials. Our finding results make these materials favorable candidates for photovoltaic applications.

Automated summary

By using density functional theory, we found that ACoO(3) (A = Nd, Pr, and La) exhibits promising optoelectronic and thermoelectric properties, making it suitable for photovoltaic applications.