Structural, elastic, mechanical, and thermodynamic characteristic of NaReO3 and KReO3 perovskite oxides from first principles study

In this work, the structural, elastic, electronic, thermodynamic, optical, and thermoelectric properties of cubic phase SnTiO3 employing first-principles calculation are examined. The calculations of all parameters via various potentials such as LDA, PBE-GGA, WC-GGA, PBEsol-GGA, mBJ-GGA, nmBJ-GGA, and HSE are performed. The computed band structure yields an indirect bandgap of 1.88 eV with the HSE approach. The optical parameters have been evaluated through absorption, dispersion, and loss function. For cubic phase SnTiO3, the maximum absorption coefficient α(ω) is 173 × 104 (cm)−1 at high energy region 9 eV. The thermoelectric properties of the SnTiO3 have been explored by the Seebeck coefficient, thermal conductivity, and power factor employing the BoltzTrap code with temperature and chemical potential. Furthermore, the thermodynamic quantities under high pressure (0–120 GPa) and temperature (0–1200 K) are also calculated.

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A Comprehensive First-Principles Investigation of SnTiO3 Perovskite for Optoelectronic and Thermoelectric Applications

In the present investigation, we examined the structural, elastic, electronic, optical as well as thermoelectric features of Cs2GeSnX6 (X = Cl, Br) double perovskite compounds employing FP-LAPW method depended on density functional theory applied to WIEN2k. The tolerance factor, formation energy, and phonon dispersion all provide predictions about the structural stability of Cs2GeSnX6 (X = Cl, Br). The electronic feature of the Cs2GeSnX6 (X = Cl, Br) is determined employing GGA and mBJ. Using mBJ, the band gap is computed to be 1.37 eV, 0.91 eV, for Cs2GeSnX6 (X = Cl, Br) respectively. Insight into the mechanical stability of the material is provided by the computed elastic constants. The compounds under investigation are found to be ductile by nature as evidenced from computed elastic constants. It was determined that the compounds might be used in optoelectronic and photovoltaic devices from evaluated refractive index, reflectivity etc. The transport properties are computed in terms of Seebeck coefficient, power factor, electrical conductivity within 200 to 900 K temperature range. Cs2GeSnX6 (X = Cl, Br) has relatively high PFs of around 4.50 × 1011 W/K2ms and 5.35 × 1011 W/K2ms, respectively, reflecting their potential usage in thermoelectric devices. The viability of the Cs2GeSnX6 (X = Cl, Br) for use in thermoelectric and photovoltaic applications by having extensive absorption patterns and excellent PF. 

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Papers

Insight on the lattice dynamics, thermodynamic and thermoelectric properties of CdYF3 perovskite: A DFT study