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Interest in the application of thermoelectric devices for renewable energyhas risen over the past decade. In this paper, we calculate the transportproperties of various configurations of the transition metal dichalcogenide(TMD) MSe$_2$ (M = Hf, Zr, Ti) in search of promising thermoelectric materialsat low/high temperatures. We explore the properties of the pure monolayer atdiscrete levels of biaxial tensile strain (epsilon = 0%, 2%, 4%, 8%), as wellas those of the van der Waals heterobilayers MSe$_2$/MSe$_2$ usingfirst-principles calculations combined with semi-classical Boltzmann transporttheory. It is found that all studied monolayers exhibit high thermoelectricperformance at high temperatures, while the application of strain enhancesSeebeck and thermopower non-linearly at low temperatures. The results alsoreveal the bilayer ZrSe$_2$/TiSe$_2$ to have remarkable thermopower at lowtemperatures. These findings offer insight into creating applications withenhanced performance at both low and high temperatures in future thermoelectricdevices.

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