First-principles insight into the multifunctional properties of tetragonal Zintl-phase CsCd4As3: From dynamical stability to thermoelectric performance.
A Jabar, Z Fadil, S Idrissi, L Bahmad, M Naziruddin Khan, Chaitany Jayprakash Raorane, Seong-Cheol Kim
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Abstract
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.
期刊介绍：
The Journal of Molecular Graphics and Modelling is devoted to the publication of papers on the uses of computers in theoretical investigations of molecular structure, function, interaction, and design. The scope of the journal includes all aspects of molecular modeling and computational chemistry, including, for instance, the study of molecular shape and properties, molecular simulations, protein and polymer engineering, drug design, materials design, structure-activity and structure-property relationships, database mining, and compound library design.
As a primary research journal, JMGM seeks to bring new knowledge to the attention of our readers. As such, submissions to the journal need to not only report results, but must draw conclusions and explore implications of the work presented. Authors are strongly encouraged to bear this in mind when preparing manuscripts. Routine applications of standard modelling approaches, providing only very limited new scientific insight, will not meet our criteria for publication. Reproducibility of reported calculations is an important issue. Wherever possible, we urge authors to enhance their papers with Supplementary Data, for example, in QSAR studies machine-readable versions of molecular datasets or in the development of new force-field parameters versions of the topology and force field parameter files. Routine applications of existing methods that do not lead to genuinely new insight will not be considered.
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