Study of the optical response and thermal heat conversion efficiency of quaternary Zintl (RECuZnAs2, where RE = Y, Lu) compounds through first principles study

• Published in: Computational Condensed Matter 2024-12, Vol.41, p.e00985, Article e00985
• Main Authors: Jehangir, Muhammad Awais, Ouahrani, T., Aboud Ahmed Awadh, Bahajjaj, Ullah, Burhan, Khan, Shamim, Ibrar, Muhammad, Murtaza, G.
• Format: Article
• Language: English
• Subjects: Anisotropy; Band profiles; Density of states; Optical response; Quaternary Zintl layered arsenides; Rare earth; Transport properties
• ISSN: 2352-2143; 2352-2143
• DOI: 10.1016/j.cocom.2024.e00985

Current work is focused on the thermoelectric properties of rare earth-quaternary Zintl layered Arsenides (RECuZnAs2, where RE = Y, Lu). Within the context of Density Functional Theory (DFT), the structural parameters, electronic band profiles, optical properties, and thermoelectric calculations of RECuZnAs2 (RE = Y, Lu) have all been studied using the full potential linearized augmented plane wave (FP – LAPW) technique. Fitting the ground state volume and energy data through Prior–Tarantola's equation of state, the structural parameters are determined at the ground state. By replacing the ions from Y to Lu in lattice parameters decrease and the bulk modulus B (GPa) increases. The mechanical stability, ductility, and anisotropic characteristics were computed by the elastic constants. These compounds band profiles reveal indirect band gap semiconducting nature, and their density of states (DOS) displays mixed s, p, d, and f states of cations and anions in the valence band (VB) and conduction band (CB), respectively. For these compounds, RECuZnAs2 (RE = Y, Lu), the ultraviolet (UV) regions exhibit the major optical response. Furthermore, BoltzTrap integrated into WIEN2K was used to determine transport parameters such as the Seebeck coefficient and electrical and thermal conductivities. It was determined that at 400K, the ZT-value increases to 0.80. This work investigates the possible optoelectronic and thermoelectric applications of RECuZnAs2 (RE = Y, Lu). [Display omitted] •The physical parameters of RECuZnAs2 (RE = Y, Lu) have been optimized.•Band structure and density of states show the semiconducting nature of these compounds.•Both the compounds RECuZnAs2 (RE = Y, Lu) indicate indirect bandgaps.•The calculated high optical conductivity and absorption coefficient show their potential for use in optoelectronic devices.•High ZT of the compounds showcase the potentiel applications for thermoelectric devices.