Effect of strain on structural and electronic properties, and thermoelectric response of MXY (M=Zr, Hf and Pt; X/Y=S, Se) vdW heterostructures; A first principles study

To tune the physical properties of a material for promising application in nanoelectronics and renewable energy sources, stacking of two dimensional materials via weak van der Waals interaction and application of strain are important techniques. The electronic properties and the band alignment in Janus transition metal dichalcogenides heterostructures are investigated by performing first principle calculations. Different stacking are modeled and the most stable stacking are confirmed through binding energy. All these heterostructures are confirmed to have type-I band alignment. Switching from type-I to type-II or type-III band alignment is observed with application of strain in these heterostructures. Semi classical Boltzmann transport theory is used to investigate thermoelectric parameters of these heterostructures. The high Seebeck coefficient of these heterostructures confirms that these materials are suitable for thermoelectric devices.