Thermoelectric performance of 1T-ZrS2 bilayer using stacking engineering

Stacking engineering have played the very important role in tuning the structural, electronic and thermoelectric properties of 1 T ZrS2 bilayer. All these calculations are performed by using first principles calculations in conjunction with the Boltzmann transport theory. The structural properties of bilayer with all possible stackings i.e., AA1, AA2, AA3, AB1, AB2 and AB3 along with their respective interlayer distance (d) are calculated. Electronic properties of these stacking bilayers have showed the indirect band gap in all the stacking pattern. The dynamical stability of AA1, AA2 and AA3 stackings are more in comparison to other stacking bilayers. The lattice thermal conductivity with values 0.57 W mK-1, 0.47 W mK-1 and 1.45 W/mK for stackings AA1, AA2 and AA3, are obtained, respectively. The obtained values of ZT are 0.86, 0.83 and 0.82 for AA1, AA2 and AA3 stackings, respectively, at room temperature, for n-type doping. The present study has provided the effective approach for selecting the good stacking pattern of 1 T ZrS2 bilayer for various applications with excellent thermoelectric performance.