Search

Lead‐free double perovskites are unique materials for transport and optoelectronic applications that use clean resources to generate energy. Using first‐principle computations, this study thoroughly investigates the structural, thermoelectric, and optical attributes of A2TlAgF6 (A = Rb, Cs). Tolerance factor and formation energy estimates are used to verify that these materials exist in the cubic phase. Elastic constants with high melting temperature values are ductile when evaluated for mechanical stability using the Born stability criterion. The optical absorption band is adjusted from 2 to 4 eV via band gaps of 1.88 and 1.99 eV, as indicated by band structures. Analysis of optical properties reveals perfect absorption in the visible spectrum, whole polarization, and low optical loss. Furthermore, thermoelectric properties are assessed at 300, 500, and 700 K in the range of −0.5 to 3 eV for chemical potential (μ). The materials exhibit significant improvements in the Figure of Merit scale due to their elevated electrical conductivity, Seebeck coefficient, and extremely low thermal conductivity values. [ABSTRACT FROM AUTHOR]

This article introduces and examines a new type of lead-free double perovskites, K2InSbX6 (X = Cl, Br) for their potential use in optoelectronic and thermoelectric devices. The investigation is conducted through theoretical exploration. The physical features of the materials were investigated using density functional theory. Both compounds are found stable in their cubic structure. Elastic constants and negative formation energies computed for K2InSbX6 demonstrate its mechanical and thermodynamic stability. According to the computed Poisson, Pugh's ratio, and anisotropy, both materials are brittle and show anisotropic behavior. Furthermore, the calculated findings show that K2InSbCl6 and K2InSbBr6 have direct bandgap values of 1.31 and 1.22 eV, respectively. Optical analysis reveals a notable ability to absorb visible and near-UV radiation. Perovskite K2InSbX6's excellent light absorption capabilities and narrow band gap make it a great choice for utilization in solar cell applications and other optoelectronic devices. Furthermore, the findings of transport characteristics indicate that the materials possess exceptional electrical and thermal conductivity and are projected to exhibit optimal thermoelectric capabilities at a temperature of 300 K. [ABSTRACT FROM AUTHOR]

In this work, theoretical investigations were performed for the structural, elastic, optoelectronic, thermodynamic, and thermoelectric characteristics of barium ceroplatinate Ba2CePtO6 double perovskite oxide. The direct band gaps 1.518 eV and 1.385 are calculated with TB-mBJ potential, and PBE-GGA approximation. The findings of elastic constants C11, C12 and C44, ensure the mechanical stability, ductile nature, anisotropic, Debye temperature, and ionic bonding. In visible and ultraviolet spectrums, Ba2CePtO6 exhibits a high absorption coefficient (> 105 cm−1), low optical reflectivity, low electron energy loss and excellent refractive index. Finally, the thermoelectric properties are computed using BoltzTraP code. At room temperature the figure of merit has been reported as 0.84 and 0.998. Therefore, the reported results are likely to serve as an inspiration for the forthcoming experimental and theoretical investigations. [ABSTRACT FROM AUTHOR]