Quantum computational analysis of strain induced electronic and thermoelectric properties of H phase and T phase coupled TMDs van der Waal heterostructures

Abstract

Utilizing stacked monolayers in the form of van der Waals heterostructures is an effective approach for manipulating band gaps and exciton dynamics in potential nano-electronic devices. Our study employed first principle calculations to investigate the structural, electronic, thermoelectric properties of MSSe-PtSSe (M = Mo, W) van der Waals heterostructures. We used different stacking order and find the most stable stacking from their relaxation energies for further confirmation we calculated their binding energies to confirm the stability of the most favorable stacking. These materials are identified as indirect band gap type-I semiconducting heterostructure having type-I band alignment. By applying moderate in-plane tensile and compressional strain, the indirect band nature is retained while switching of band alignment is observed with the application of strain. The thermoelectric properties of these heterostructures were explored using the semi-classical Boltzmann transport theory. The significant Seebeck coefficient observed in these heterostructures provides evidence that these materials are well-suited for thermoelectric devices in unstrained condition. Strain induced thermoelectric response shows enhanced value of power factor with compressional strain in WSSe-PtSSe heterostructure.