  This study delves into the interaction between a monolayer of molybdenum
disulfide (MoS$_2$) and a single Perylene Orange (PO) molecule, representative
of inorganic and organic semiconductor materials, respectively. Investigation
of the amalgamation of these materials under mechanical strains reveals
significant alterations in the electronic properties of the MoS$_2$/PO
interface. Tensile strain induces a reduction in the bandgap, while compressive
strain initially engenders an increase, followed by a subsequent decrease.
Notably, MoS$_2$ undergoes a transition from a direct to an indirect bandgap
under both stretching and compression conditions. These alterations stem from
shifts in the density of states and band structure adjustments resulting from
lattice deformations induced by applied strain. Remarkably, under specific
compression conditions, the MoS$_2$/PO system manifests a transition between
type II and type I band alignments. The detailed analysis of a range of strain
magnitudes yields profound insights into the behavior of MoS$_2$ and MoS$_2$/PO
systems under mechanical strain, with potential implications for nano- and
optoelectronics applications.
