Abstract
The thermoelectric (TE) properties of the BaM2Ge4X6 compounds, where M = Rh and X = S, Se, Te, were investigated by computational approaches using density-functional theory and semi-classical Boltzmann theory for electronic transport. It was found that these compounds bear good TE properties, in particular BaRh2Ge4Te6, for which the figure of merit was estimated to reach 1.51 at 300 K. As this compound has not yet been proved to be stable, we also investigated BaRh2Ge4S4Te2 by assuming that replacing tellurium by sulphur could stabilize the tellurium-containing structure. It was found that the TE properties are good. The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds. A wide variety of interactions were evidenced, from van der Waals interactions to ionic and polar-covalent ones, which could explain the good TE performance of these compounds.
Highlights
Research for new materials with specific properties is currently very active in the field of energy.Rationalization of material design is a key in the development of new materials, albeit the most difficult to achieve
The quantum theory of atoms in molecules was used to investigate the nature of the chemical interactions that prevail in these compounds
The signature is a property of critical points granted by the electron density Laplacian and noted (ω, σ), where ω is the rank of the Laplacian matrix and σ is the algebraic sum of the Laplacian eigenvalues signs
Summary
Research for new materials with specific properties is currently very active in the field of energy. Another strategy is based on the bands or orbital engineering related to the manipulation of orbital energies to achieve degenerated electronic states near the Fermi level—e.g., either by searching for low crystal field splitting energy compounds [8] or resonant levels [9] or by applying strains on the structures [8,10,11] This type of approach, based on the fact that electronic characteristics govern the material properties at the very microscopic scale, allows us to infer that a description of the structure–property relationship can be described using the bonding features of the materials. The purpose of this work is to investigate the TE properties of these compounds and use QTAIMAC as a tool to shed light on their structure–property relationships
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
