Structural, Electronic and Thermoelectric Properties of GeC and MXO (M = Ti, Zr and X = S, Se) Monolayers and Their Van Der Waals Heterostructures

Vertical stacking of two-dimensional materials into layered van der Waals heterostructures is considered favourable for nanoelectronics and thermoelectric applications. In this work, we investigate the structural, electronic and thermoelectric properties of GeC and Janus monolayers MXO (M = Ti, Zr; X = S, Se) and their van der Waals (vdW) heterostructures using first-principles calculations. The values of binding energies, interlayer distances and thermal stability confirm the stability of these vdW heterostructures. The calculated band structure shows that GeC monolayer have a direct band gap while MXO (M = Ti, Zr; X = S, Se) and their van der Waals heterostructures show indirect band nature. Partial density of states confirms the type-II band alignment of GeC-MXY vdW heterostructures. Our results shows that ZrSeO (GeC) monolayers and GeC-ZrSO vdW heterostructures have higher power factor, making them promising for thermoelectric device applications.