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First-principles insight into the multifunctional properties of tetragonal Zintl-phase CsCd4As3: From dynamical
A Jabar1, Z Fadil2, S Idrissi2
1Laboratory of Mechanics and High Energy Physics, Department of Physics, Faculty of Sciences Aïn Chock, University Hassan II, P.O. Box 5366 Maarif, Casablanca, 20100, Morocco; LPHE-MS, Science Faculty, Mohammed V University in Rabat, Rabat, Morocco.
None:
This paper provides a theoretical analysis of the structure, electronic structure, optical, and thermoelectric properties of the tetragonal CsCd4As3 using first-principle calculations based on density functional theory. The stability of CsCd4As3 is validated through phonon dispersions. The electronic structure calculation shows that there exists a direct bandgap of 1.120 eV in CsCd4As3, indicating its promising potential in optoelectronics. In the analysis of optical properties, it is seen that this material exhibits absorption over visible to near-infrared wavelengths. The calculation of thermoelectric transport properties within the framework of Boltzmann transport shows that a ZT value of 0.74 is achievable under high temperature conditions. Although the above results suggest multifunctionality in CsCd4As3, further studies such as those related to transport properties and defects are necessary.
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