DataVXDigest Journal of Nanomaterials and BiostructuresPaper
journal article·2024-04-01Open access

Investigation of AcXO3 (X = Al, Ga) perovskites for energy harvesting applications: a DFT approach

Department of Physics, College of Sciences, Princess Nourah bint Abdulrahman University, P. O. Box 84428, Riyadh 11671, Saudi Arabia, S. A. Aldaghfag, M. Ishfaq, Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan, Nasarullah Nasarullah, Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan, M. Yaseen, Spin-Optoelectronics and Ferro-Thermoelectric (SOFT) Materials and Devices Laboratory, Department of Physics, University of Agriculture, Faisalabad 38040, Pakistan

Digest Journal of Nanomaterials and Biostructures· Volume 19· Issue 2
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Abstract

Full potential linearized augmented plane wave (FP-LAPW) based computational study is presented for AcAlO3 and AcGaO3. Tolerance factor (τG) is 0.93 for AcAlO3 and 0.90 for AcGaO3 which reveal the stability of proposed perovskite oxides in cubic phase. The calculated band structures for both materials reveal the nonmagnetic semiconductive nature with energy band gaps of 3.98 and 2.75 eV for respective Al and Ga based perovskites. Total, and partial density of states (DOS) are computed for meaningful understanding of semiconducting behavior of the proposed perovskites. The partially filled O-2p and Ac-6d states are observed to lie in the vicinity of Fermi level. Furthermore, various parameters of optical spectra have also been computed to study the light matter interaction. Moreover, thermoelectric (TE) properties of both materials have been investigated by using semiclassical Boltzmann theory with constant relaxation time approximation. Calculated figure of merit (ZT) values for AcAlO3 and AcGaO3 are 0.23 and 0.20 at 800 K, respectively. Overall, computational study for titled perovskites indicate that these materials have application in UV sensors, photovoltaic and thermoelectric devices.
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Electronic materials

OpenAlex topics: Perovskite Materials and Applications · Advanced Thermoelectric Materials and Devices · Thermal Expansion and Ionic Conductivity

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