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[Display omitted] • Direct band gap semiconductor of Li based double perovskites halides A 2 LiInBr 6 (A = Rb, Cs) are explored in terms of density functional theory. • Structural and elastic investigation depict structural stability of A 2 LiInBr 6 in cubic phase. • The electronic band structures analysis show both materials are strong candidate for the fabrication of solar cell devices. • Optical parameters were calculated for the assurance of semiconductor behaviour. • Calculated thermoelectric parameters indicate that the both materials can be used even at elevated temperatures. We exhibit the investigation of structural, optical, thermoelectric, and electronic properties of A 2 LiInBr 6 (A = Rb, Cs) by applying density functional theory. The calculated bandgap of cubics structure using modified Becke and Johnson (mBJ) potential indicates that the bandgap reduces by replacing cations Rb to Cs. The calculated values appear in the visible energy range. Further, investigation of optical characteristics suggest that they might be used in solar cells. In addition, promising thermoelectric applications demand the small bandgap, which results from a high figure of merit for A 2 LiInBr 6. The computed small bandgap, high optical absorption, and maximum values of the figure of merit (ZT) stipulate Cs 2 LiInBr 6 applicable for solar absorbing cells and energy conversion applications. [ABSTRACT FROM AUTHOR]

• Density functional theory calculations under varying pressure are performed for ZnZrO 3. • Structural and elastic properties depict stability of ZnZrO 3. • A shift from indirect to direct band gap is observed due to employed pressure. • The computed optical parameters indicate potential opto-electronic devices applications. • The temperature effect on thermoelectric properties indicate that the material can be used even at elevated temperatures. The zinc zirconate ZnZrO 3 perovskite have been studied with respect to their physical properties by inducing pressure upto20 GPa. The predicted value of lattice constant for ZnZrO 3 determined using PBEsol-GGA is reasonable agreement with experimental value. Our calculations showed that Born mechanical stability criteria, confirmed the mechanical stability in cubic phase. Further, through Poisson and Pugh's ratios critical limits, the findings of the ductile strength have been computed. To explore the pressure induced band structure modification, a varying external pressure from 0 GPa to 20 GPa has been applied with a step size of 5 GPa. The change in band structure significantly affected the optical properties of the material under study. It was observed that the band gap of ZnZrO 3 shifted from indirect to direct at applied pressure of 15 GPa. The effect of this shifting on the dielectric constant, optical loss factor, reflection, refraction and absorption has been carried out in this work. To probe the potential of this composition for thermoelectric applications, its electrical conductivity, thermal conductivity, See-beck coefficient and power factor were also calculated. [ABSTRACT FROM AUTHOR]

• Ab-initio studies to explore physical aspects of Lanthanide-based perovskites LaYO 3 (Y = Cr and Mn). • The studied perovskites tend to be stable along with ferromagnetic state. • The band structure analysis of LaCrO 3 perovskite revealed that LaMnO 3 exhibit half-metallic nature. • Study of thermoelectric properties show that both perovskites are ideal for thermoelectric device applications. Here, we report the ab-initio studies to explore physical aspects of Lanthanide-based perovskites LaYO 3 (Y = Cr and Mn), using full-potential linearized augmented plane waves logic. The calculated values of lattice constants were 3.91 Å and 3.86 Å for LaCrO 3 and LaMnO 3 respectively with PBEsol-GGA, comparable with available experimental data. Band structure and density of states played pivotal role in determination of the electronic properties. Figuring the exchange splitting energies (Δ x (d) and Δ x (pd)), crystal field energy (Δ CF) and Jahn-Teller energy (Δ JT) traverse the ferromagnetic semiconducting nature of studied La-perovskites. In addition, BoltzTraP code implemented to interrogate the thermoelectric properties. [ABSTRACT FROM AUTHOR]

Calculated Debye temperature (θ D), average sound velocity (υ m), melting temperature (Tm) for RbXO 2 (X = Al, Ga, In) oxides. • The optoelectronic and thermoelectric properties of RbXO 2 (X = Al, Ga, In) oxides have been investigated. • The structural stability of RbXO 2 oxides has been confirmed from Goldschmidt's tolerance factor. • The direct bandgap nature of the RbXO 2 oxides is observed. • The thermal efficiency increases from Al to In, because bandgap decreases that increases the electrical conductivity. The optoelectronic and thermoelectric properties of RbXO 2 (X = Al, Ga, In) oxides have been investigated by using the density functional theory (DFT). The stability of RbXO 2 has been confirmed from the negative value of enthalpy of formation, Goldschmidt's tolerance factor (0.91, 0.95 and 1.02) and Born mechanical stability criteria. The bandgap of the studied RbXO 2 lies in the range from 3.3 eV to 1.25 eV, which shifts the optical region from near ultraviolet to near infrared region of spectrum. The comparative analysis of optical and thermoelectric properties shows RbXO 2 are more suitable for optoelectronic applications than thermoelectric applications. [ABSTRACT FROM AUTHOR]