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. 2021 Jul 9;6(28):18364-18369.
doi: 10.1021/acsomega.1c02357. eCollection 2021 Jul 20.

Novel Thermoelectric Character of Rhenium Carbonitride, ReCN

Abdul M Reyes  1 , Jesús L A Ponce-Ruiz  2 , Eduardo S Hernández  3 , Armando Reyes Serrato  1   4
Affiliations

Novel Thermoelectric Character of Rhenium Carbonitride, ReCN

Abdul M Reyes et al. ACS Omega. .

Abstract

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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Conflict of interest statement

The authors declare no competing financial interest.

Figures

Figure 1
Figure 1
Bulk-optimized hexagonal structure of ReCN in a configuration of two unitary formulas and space group P63cm (186), (a) three-dimensional view, (b) top view, and (c) side view.
Figure 2
Figure 2
(a) Phonon dispersion of ReCN in the bulk configuration along the (b) k-points path in the first Brillouin zone. From the phonon spectrum, it can be seen that all bands start above 0 THz, showing dimensional stability of the network with no negative frequency modes and with the acoustic bands separated from the optical bands.
Figure 3
Figure 3
Calculated band structure of hexagonal ReCN shows a flat region between K−Γ–M, with no dispersion at 0.1 eV, extending around the Γ point, which is key to determine ReCN as a TE.
Figure 4
Figure 4
DOS of hexagonal ReCN. The Fermi level is indicated with broken line E = 0. The band extending from 0.5 to 4.0 eV above the Fermi level is composed mainly of Re dx2–y2 + dxy states.
Figure 5
Figure 5
TE character of hexagonal ReCN. (a) Thermopower or Seebeck coefficient, where the highest value at room temperature is shown, p-type to n-type transition occurs between 0.325 and 0.379 eV. (b) Figure of merit, where the performance at various temperatures is compared, and it can be seen that the compound could work up to temperatures of the order of 1200 K.
Figure 6
Figure 6
TE properties as a function of chemical potential (μ), to estimate the figure of merit ZT for ReCN at different temperatures. (a) Power factor (PF = S2σ/τ), (b) electrical conductivity (σ/τ), and (c) electronic thermal conductivity (κe/τ).
Figure 7
Figure 7
TE performance of ReCN, where the figure of merit ZT is shown as a function of T for four chemical potentials μ, corresponding to 300 and 1200 K, for both p- and n-type doping, as shown in Table 1. The light and dark blue lines represent p- and the red and orange lines represent n-type doping.
See this image and copyright information in PMC

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