Pure CaMgSi was successfully synthesized by mechanical milling, followed by spark plasma sintering. Rietveld refinement was used to calculate the structural parameters, where a crystallite size ( D XRD ) of 79 nm was estimated. This value was confirmed by the Williamson–Hall analysis. Transmission electron microscopy was used to analyze the microstructure, revealing the presence of extensive interfaces, nanoparticles, and a high crystallinity. First-principles calculations were performed with the WIEN2k package, finding a band gap of 0.27 eV. The thermoelectric properties were determined combining experimental measurements and theoretical results from the BoltzTraP code. The highest value of the electronic figure of merit ( ZT e ) was 1.67 at 415 K. However, when the lattice thermal contribution ( k L ) is considered, the highest value of the figure of merit ( ZT ) was 0.144 at 644 K.

Nowadays, it is very important to study and propose new mechanisms for generating electricity that are environmentally friendly, in addition to using renewable resources. Thermoelectric (TE) devices are fabricated with materials that can convert a temperature difference into electricity, without the need for rotating parts. In this work, we report the TE properties of rhenium carbonitride (ReCN) as an important feature of a hard and thermodynamically stable material of band gap Δg = 0.626 eV. We use the electronic band structure behavior near the Fermi energy with the Seebeck coefficient to estimate the figure of merit ZT based on Boltzmann transport theory to characterize this property. Our results show that this compound has interesting TE properties among 300 and 1200 K for p- and n-type doping.

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