Study of Formation and Properties of F4TNCQ/MoS2 Heterostructures with point defects driven by DFT and Neural Network Potential

Abstract

State-of-the-art computational techniques allow us to perform the comprehensive investigation of organic/inorganic heterostructures based on F4TCNQ molecule and MoS2 monolayer. The features of electronic and optical properties with the presence of point defects at MoS2 surface were studied. We found that halogen impurities lead to strengthening of organic/inorganic interface. Based on variation of the binding energy between F4TCNQ and MoS2 surface the neural network potential was trained with the aim to study the possibility of formation of monomolecular layer. Molecular dynamics calculation shows the anchoring behavior of F4TCNQ molecule in a position of sulfur vacancy with the same binding energy as in case of halogen doping. Present results show advantages of defect creation in MoS2 surface with the aim to control the ordering of monomolecular layer and the properties of the whole heterostructure. We show the first fundamental step of using organic/inorganic heterostructures for application in optoelectronic sensors and detectors.