Exploring the electronic and optical properties of MoSeTe/WSeTe Janus heterostructure.

Two dimensional (2D) van der waals (vdW) Janus heterostructures are the smart artificial materials with unique phys-ical, chemical, and quantum properties. Here, the electronic and optical properties of 2D Janus MoSeTe/WSeTe heterostructures are investigated systematically at different rotation angles by density functional theory. Four rotation angles were chosen in be-tween 0 - 600 by considering the fact that the lattice mismatch between the monolayers will be minimum. The relative rotation between the monolayers provide an extra degree of freedom to enable various fascinating phenomena in the heterostructure. The phonon dispersion and adhesion energy confirms the Janus monolayers and its heterostructures were found to be dynamically and thermodymically stable respectively. The bandgap of the heterostructure reduces as compared to its monolayer and lie in the range between 0.4 - 0.6 eV for all considered rotation angles. It is interesting to note that the MoSeTe/WSeTe heterostructure possess a type-II band alignment, which is a crusial parameter for separation of carriers. In addition to this, the heterostructure is opti-cally active in visible to infrared region with a high value of absorption coefficient for θ = 00. These results show the potential applications of 2D Janus heterostructures in nonoelectronics, spintronics, and optoelectronic devices. [ABSTRACT FROM AUTHOR]