First principle analysis of electronic, optical and thermoelectric characteristics of XBiO3 (X = Al, Ga, In) perovskites

The perovskites XBiO3 (X = Al, Ga, In) have been studied in terms of mechanical, optical and thermoelectric behavior for energy harvesting application. Density functional theory is applied to study electronic, optical and thermoelectric properties of the studied materials. Structural, mechanical and thermodynamic stabilities are confirmed from the tolerance factor, Born mechanical stability and formation energy/specific heat capacity. Poisson and Plough ratios show the studied materials are ductile and have ability to withstand pressure. Band structure analysis shows the indirect band gap 3.0/2.1/1.0 eV for ABO/GBO/IBO. A complete set of optical spectra is reported by dielectric constants, refractive index, optical conduction, absorption of light and optical loss energy. Shifting of maximum absorption band to visible region increases the potential of perovskites XBiO3. Transport characteristics are also investigated by electrical conductivity, Seebeck coefficient and figure of merit.

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1. The authors (Shahid M. Ramay and Asif Mahmood) would like to extend their sincere appreciation to the Deanship of Scientific Research at King Saud University for funding this Research group No. RG 1435-004.

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2. Opracowanie rekordu ze środków MNiSW, umowa Nr 461252 w ramach programu "Społeczna odpowiedzialność nauki" - moduł: Popularyzacja nauki i promocja sportu (2020).