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Crystal Stability, Chemical Bonding, Optical and Thermoelectric Properties of LaAgZnX2 (X = P, As) Through First Principles Study

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Abstract

Zintl materials have received enormous attention in recent time due to their unique structure and thermoelectric efficiency. In this work, quaternary Zintl compounds LaAgZnX2 (X = P, As) have been comprehensively investigated using the FP-LAPW + lo method through first principles approximation. The dynamic stability of the samples is performed through phonon analysis. Birch–Murnaghan equation of states is used to determine ground state parameters. The lattice constant increases while formation energy and bulk modulus B(GPa) decrease by anion replacement from P to As. Band structure calculation shows that LaAgZnP2 is an indirect bandgap semiconductor while LaAgZnAs2 is a direct bandgap semiconductor. The density of states (DOS) demonstrates that the valence band (V.B) is mainly comprised of Zn-d and X-p states while the La-f state is in the conduction band (C.B) along with the minor contribution of the La-d state. Substantial absorption is observed in the low-frequency ultraviolet and visible spectrums for these compounds. Red shifting of the hallmark optic peak occurs due to the anion replacement from P to As. To investigate the electric and thermal conductivities, Seebeck coefficients, and thermopower factor, the Boltzmann transport theory is used to quantify them for these materials. High absorption peaks and figures of merits of these compounds highlight their potential usage in optoelectronics and thermoelectric systems.

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Acknowledgments

This work was funded by the Researchers Supporting Project Number (RSP2024R267) King Saud University, Riyadh, Saudi Arabia.

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Authors and Affiliations

  1. Materials Modeling Lab, Department of Physics, Islamia College Peshawar, Peshawar, Pakistan

    Muhammad Awais Jehangir, Shamim Khan & G. Murtaza

  2. Laboratoire de Physique Théorique, Université de Tlemcen, 13000, Tlemcen, Algeria

    T. Ouahrani

  3. Chemistry Department, College of Science, King Saud University, Riyadh, Kingdom of Saudi Arabia

    Munirah D. Albaqami

  4. Department of Biological and Chemical Engineering, Aarhus University, Norrebrogade 44, 8000, Aarhus C, Denmark

    Mika Sillanpää

  5. Department of Physics, Women University Multan, Multan, Pakistan

    Kiran Batool

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  1. Muhammad Awais Jehangir
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Jehangir, M.A., Ouahrani, T., Albaqami, M.D. et al. Crystal Stability, Chemical Bonding, Optical and Thermoelectric Properties of LaAgZnX2 (X = P, As) Through First Principles Study. J Inorg Organomet Polym (2024). https://doi.org/10.1007/s10904-024-03053-z

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