From Structural Stability to Electronic Flexibility: Unveiling Strain-induced Effects in a MoS$_2$/Perylene Orange Hybrid System

Abstract: 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.