Effects of electric field and strain engineering on the electronic properties, band alignment and enhanced optical properties of ZnO/Janus ZrSSe heterostructures.

The formation of van der Waals heterostructures (vdWHs) have recently emerged as promising structures to make a variety of novel nanoelectronic and optoelectronic devices. Here, in this work, we investigate the structural, electronic and optical features of ZnO/ZrSSe vdWHs for different stacking patterns of ZnO/SeZrS and ZnO/SZrSe by employing first-principles calculations. Binding energy and molecular dynamics calculations are also employed to confirm the structural and thermal stability of the ZnO/ZrSSe vdWHs for both models.