Novel Thermoelectric Character of Rhenium Carbonitride, ReCN

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.

Theoretical and Experimental Study of CaMgSi Thermoelectric Properties

“…In order to find new TE materials, two approaches have been used: first, to explore materials with an intrinsic high ZT and second, to optimize TE properties of a known material by a physical modification. 2 , 3 Kagdada et al used the first approach and calculated the TE properties of GeTe with the first-principles calculation plus the BoltzTraP code, obtaining ZT = 0.7 at 1300 K, while Reyes et al obtained ZT = 0.8 for ReCN at 1200 K. 4 , 5 On the other hand, using the second approach, Haque and Rahaman explored the TE behavior of BaGaSnH, replacing Ba by Sr using first-principles calculations and the BoltzTraP code, predicting a ZT ∼ 1.0. 6 Hong et al were able to maximize the ZT value of GeTe by doping with Sb and Se, reaching a value of ZT = 2.20 at 780 K. 7 Hicks and Dresselhaus proposed increasing the ZT by preparing multilayered superlattice materials.…”