Abstract Strain engineering has emerged as a governing tool for tuning the phononic, electronic, and optical properties of two-dimensional (2D) materials. In this study, using first-principles calculations, we investigate thestrain-modulated electronic and optical properties of graphene and MoS₂-based heterostructures under uniaxial strain. From our calculations, wefind that, due to the weak van der Waals interaction between graphene andMoS₂ monolayers, a band gap opens up at the Dirac point of graphene. The band gap is observed to upscale from 8 meV for graphene-MoS₂ bilayerto 11. 4 meV for graphene-MoS₂-graphene trilayer. Whereas, a much smallerband gap of 5. 1 meV is obtained for MoS₂-graphene-MoS₂ trilayer, suggesting a strong dependence on the arrangement of the layers in multilayerheterostructures. Under moderate uniaxial strain, band gaps widen from tensof meV to hundreds of meV across all systems. Furthermore, we observe a strain-dependent modulation of n-type Schottky contact at thegraphene-MoS₂ interface, which offers a potential route to strain-engineeredtransport properties in these heterostructures. Our study also explores the optical properties of these systems. We observed an enhancement in the absorbance of heterostructures atlow energies. Our study demonstrates the ability to control the band gap, Schottky barrier, and dielectric properties through strain engineering, which could be useful for developing the next generation of tunableoptoelectronic and nanoelectronic devices based on graphene and MoS₂heterostructures.
Kumawat et al. (Thu,) studied this question.