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This research work investigates the structural, electronic, optical, and thermoelectric characteristics of VFeZ (Z = N and P) half‐Heusler compounds. The study employs the full‐potential linearized augmented plane wave (FP‐LAPW) method integrated into the WIEN2K algorithm, serving as the underpinning framework for density functional theory (DFT) analysis. In the study, we use the PBE generalized gradient approximation (PBE‐GGA) to identify numerous parameters associated with structural and elastic properties. Lattice parameter results are in agreement with previous outcomes. Moreover, computed elastic parameters satisfy the criterion for stability. In the cubic structure VFeZ (Z = N and P) is ductile, to enhance the computations of electronic characteristics, Tran and Blaha's modified Becke‐Johnson potential (TB‐mBJ) is used. Our simulations demonstrate that the materials exhibit semiconductor behavior, with a direct band gap for VFeZ (Z = N and P). Strong UV absorption is found via optical experiments suggest compounds are suitable for optical application. Furthermore, study of the thermoelectric properties suggests its application in the thermoelectric generators. [ABSTRACT FROM AUTHOR]

Owing to their proper characteristic, simple halide perovskites became engaged over time for thermoelectric applications. In this work, several physical properties of simple halide perovskite materials AInBr 3 (A = K, Rb) are predicted based on density functional theory (DFT) within the Wien2k code. The tolerance factor and negative formation energy demonstrate the stability and formation of these compounds, and the Born criteria shows their mechanical stability and inherent ductility. Notably, the modified Becke-Johnson potential (mBJ) was used to calculate the optoelectronic characteristics. The AInBr 3 (A = K, Rb) perovskites present semiconducting aspects. Analyses of their optical characteristics, including refractive index, reflectivity, were performed. AInBr 3 (A = K, Rb) transport properties were studied. The highest figure of merit was attained by AInBr 3 (A = K, Rb) which had a high Seebeck coefficient and high electrical conductivity. Finally, all studied properties of simple halide perovskites give a new way for efficient applications in thermoelectric. • The structural, electrical, optical, and thermoelectric properties of cubic perovskite AInBr 3 (A = Rb, K) are demonstrated. • The compounds are suitable for optoelectronic applications since their maximal absorption occurs in the visible spectrum. • The high-power factor and figure of merit of AInBr 3 (A = Rb, K) indicate that the examined compounds are appropriate for thermoelectric applications. [ABSTRACT FROM AUTHOR]

Various physical properties (electronic, optical and thermoelectric) of cubic perovskite oxides Sr X O 3 (X = Sc, Ge, Si) are investigated by using the density functional theory (DFT) within Wien2K code. This code is based on different approximations such as generalized gradient approximation GGA, PBEsol, LDA, WC and the modified Becke–Johnson exchange potentials (mBJ, nmBJ and unmBJ). Structural properties and the optimization have been calculated using PBEsol functional which showed a significant results that are in good agreement with the experimental ones. The results for physical properties such as electronic, thermoelectric and optical are analyzed in detail by using the nmBJ approximation. The obtained results present an opening gap for SrSiO 3 , SrGeO 3 and a metallic behavior for SrScO 3. An average of transmittance which is about 94% to 97% was observed in the range of visible light. The increase of electrical conductivity with temperature confirms the effect of thermal agitation on the concentration of charges carriers using BolzTrap2 Package. Lastly a phonon dispersion was made and show that for X = Ge and Si, the structure is relatively stable while SrScO 3 is dynamically unstable. These results prove the ability that these materials can be exploited in many applications and manufacturing of optoelectronics for Sensors. [ABSTRACT FROM AUTHOR]