First-principles investigation of low-dimension MSe$_2$ (M = Ti, Hf, Zr) configurations as promising thermoelectric materials

Abstract: Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$ (M = Hf, Zr, Ti) in search of promising thermoelectric materials at low/high temperatures. We explore the properties of the pure monolayer at discrete levels of biaxial tensile strain (epsilon = 0%, 2%, 4%, 8%), as well as those of the van der Waals heterobilayers MSe$_2$/MSe$_2$ using first-principles calculations combined with semi-classical Boltzmann transport theory. It is found that all studied monolayers exhibit high thermoelectric performance at high temperatures, while the application of strain enhances Seebeck and thermopower non-linearly at low temperatures. The results also reveal the bilayer ZrSe$_2$/TiSe$_2$ to have remarkable thermopower at low temperatures. These findings offer insight into creating applications with enhanced performance at both low and high temperatures in future thermoelectric devices.