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Molybdenum disulfide (MoS$_2$) has attracted interest owing to itsstrain-tuned electronic and optical properties, making it a promising candidatefor applications in strain engineering devices. In this study, we investigatethe effect of uniaxial strain on the electronic properties of MoS$_2$ monolayerusing first-principles calculations. Results show that a crossover of the K-Kdirect to -K indirect bandgap transitions occur at a strain of 1.743%.Moreover, a strong correlation is observed between the modified bandgap and thedensity of states (DOS) of the Mo-4d and S-3p orbitals at the valence bandmaximum and conduction band minimum. The uniaxial strain-tuned interatomicdistance along the a-crystallographic axis does not only alter the bandgap atdifferent rates but also affects the DOS of the Mo-4d orbital and possibleelectronic transitions. This study clarifies the mechanism of the electronicstructural modification of two-dimensional MoS2 monolayer, which may affectintervalley transitions.

Uniaxial Strain-Induced Electronic Properties Alteration of MoS$_2$ Monolayer