Janus ScYCBr2 MXene as a Promising Thermoelectric Material

Finding green energy resources that contribute to the battle against global warming and the pollution of our planet is an urgent challenge. Thermoelectric electricity production is a clean and efficient method of producing energy; consequently, scientists are currently researching and creating thermoelectric materials to increase the efficiency of thermoelectric electricity production and expand the potential of the thermoelectric effect for clean energy production. This work focuses on a comprehensive study of the thermoelectric properties of two-dimensional ScYCBr₂. We report here a computational analysis of this Janus-like MXene, which is predicted to exhibit outstanding thermoelectric properties. The study uses density-functional theory to provide evidence of the important role played by symmetry breaking to promote low-thermal transport by favoring certain phonon scattering channels. Compared to its symmetric parent compounds, the asymmetric Janus-type ScYCBr₂ displays additional phonon scattering channels reducing the thermal conductivity. An exhaustive investigation of the dynamical stability for both zero-temperature and high-temperature conditions was also performed to support the stability of ScYCBr₂. Our analysis shows that thanks to its asymmetric structure, the ScYCBr₂ MXene has thermoelectric properties that largely surpass those of its parent symmetric counterpart Sc₂CBr₂, being a material with a remarkable thermoelectric high figure of merit. Another advantage of ScYCBr₂ is its high carrier mobility. This work not only demonstrates that this material is a promising thermoelectric material but also shows that ScYCBr₂ can operate efficiently at high temperatures up to 1200 K.