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The double perovskites are become the emerging aspirant to fulfill the demand of energy. Therefore, the optoelectronic, elastic and transport characteristics of Ba2XMoO6 (X = Zn, Cd) are addressed systemically. The elastic constants show the mechanical stability. The nature of Ba2ZnMoO6 is brittle and Ba2CdMoO6 is ductile with large values of Debye temperature covalent bonding. The electronic band structures exhibit band gaps of 2.81 and 2.98 eV, which increase their importance for optoelectronic applications. The absorption of light energy, optical loss, refractive index, polarization of light energy are addressed in the energy range zero to 14 eV. Furthermore, thermoelectric characteristics are computed against chemical potentials at 300, 600, and 900 K. The chemical potential decides the p‐type nature, with holes as majority carriers. The increasing temperature increases the power factor and figure of merit. Therefore, the optoelectronic and thermoelectric characteristics reveals the importance of studied DPs for energy applications. [ABSTRACT FROM AUTHOR]

Controlling the spin degree of freedom in electronics paves the way for novel approaches to employ, relocate, and store data at accelerated rates. In this regard, an in-depth examination of the structural, electronic, magnetic, and transport behaviour of CdCe 2 × 4 (X = S, Se, Te) is undertaken. It is observed that ferromagnetic states exhibit higher energy release compared to antiferromagnetic states. Room temperature ferromagnetism is characterized by the T c and spin-polarized density of states. The underlying mechanism in ferromagnetic behaviour is elicited in terms of crystal field energy, double exchange mechanism, exchange energies, and constants. The magnetic moment shift from Ce to other NM sites (Cd, X) is identified as a mechanism sustaining ferromagnetic character through electron exchange, thereby preventing clustering. Furthermore, the temperature-dependent thermoelectric properties are investigated, encompassing electrical and thermal conductivity, Seebeck coefficient, and power factor, recommending exploration of spinels as potential candidates for sustainable energy devices. [Display omitted] • The role Cerium ions in ferromagnetism, and spintronic applications. • Use of materials such as cadmium ion batteries and energy storage. • The ferromagnetism due to exchange mechanism. • Half metallic ferromagnetism and 100 % spin polarization. • Ultralow low thermal conductivity. [ABSTRACT FROM AUTHOR]

[Display omitted] • Double perovskites are stable in cubic structure with Fm3m space group. • Materials are ductile and exhibit indirect band gaps of 1.12 eV, 0.77 eV, and 0.084 eV. • The absorption bands exist in the visible region and are suitable for solar energy harvesting. • ZT values suggest their capability for thermoelectric device applications. The current study effort primarily focuses on the computational investigation of the physical properties of Li 2 AuBiX 6 (X = Cl, Br, and I) double perovskites (DPs) utilizing the Density Functional Theory (DFT) framework. The structural and elastic characteristics have been evaluated to reveal phase and mechanical stability. The assessed formation energy and elasticity constants calculations validate that the examined DPs possess cubic phase, exhibit stability, and demonstrate ductility. The band structure analysis has been accomplished with a modified Becke-Johnson (mBJ) potential. The band structure simulations reveal that Li 2 AuBiCl 6 , Li 2 AuBiBr 6 , and Li 2 AuBiI 6 possess an indirect energy gap, with values of 1.12 eV, 0.77 eV, and 0.084 eV, respectively. We further examined the optical parameters in the spectrum of incoming photons from 0 to 4 eV. Considerable absorbance in the visible spectrum has been observed for Li 2 AuBiX 6 (X = Cl, Br, and I), suggesting that these DPs are compatible with photovoltaics. Finally, we have computed thermoelectric (TE) characteristics in relation to temperatures within the range of 100 to 600 K. The investigated DPs might be suitable for thermoelectric systems, as indicated by the moderate values of the figure of merit, which needs to be improved. The obtained absorption and figure of merit values surpass similar perovskites Rb 2 AuBiX 6. Hence, the current work might be advantageous for developing novel photovoltaic and TE systems. [ABSTRACT FROM AUTHOR]

• Double perovskites are more stable, cheap, and suitable materials for solar cells. • The large value of efficiency of conversion light energy into electrical energy. • The absorption bands of light energy exist visible to infrared region. • The large figure of merit at room temperature and ultralow lattice thermal conductivity. The double perovskites are promising aspirants for renewable energy applications. In present article, optoelectronic, thermoelectric, and thermodynamic characteristics are elaborated comprehensively for K 2 CuBiX 6 (X = Cl, Br, I). The elastic constants show the mechanical stability and ductile nature. The tolerance factor (0.92 to 0.89) ensure structural stability and formation energy (−1.59 to −0.72 eV) show thermodynamic existance. The mechanical analysis confirms the ductile nature, large melting and Debye temperatures enhance their importance for device fabrication. The band gaps 1.21 eV, 0.94 eV, and 0.70 eV computed from band structures illustrate the importance of studied DPs for optoelectronic applications. The broad absorption band, and least dispersion are calculated from optical parameters. Moreover, the transport characteristics are analyzed by electrical conductivity, thermal conductivity, Seebeck coefficient, and Figure of merit. Thermodynamic parameters conclude the large Debye temperature, and ultralow lattice thermal conductivity. [ABSTRACT FROM AUTHOR]

Spintronics is an emerging technology in advanced quantum electronics, which has multidirectional applications. In this study, the electronic, magnetic, and thermoelectric characteristics of SrX 2 S 4 (X = Mn, Fe, Co) are computed systematically. The stability in ferromagnetic states is verified by energy released from optimized structures and enthalpy of formation. The Heisenberg model is applied for Curie temperature. The band structures are plotted for both spin ↑ and ↓ configurations, which ensure 100% spin polarization and integer magnetic moments. Furthermore, the metallic behavior in spin ↑ and insulating behavior in spin ↓ confirm half-metallic ferromagnetism. The crystal field energy, direct exchange energy, indirect exchange energy, and exchange constants indicate that ferromagnetism is due to spin of electrons rather than any clusters of transition metals. The effect of thermoelectric parameters on spin functionality of electrons is addressed to enhance the device reliability. The thermoelectric performance is reported by power factor in the temperature span 100–500 K, which is important for energy harvesting. • Half Metallic ferromagnetism with 100% spin polarization. • Spin of electrons dominant the charge with multifuctional properties. • The ferromagnetism by electron of spins. • The crystal field energy is overcomed by exchange energies. • Ultralow low values of thermal conductivity. [ABSTRACT FROM AUTHOR]