¹Institute of Mathematical Problems of Biology RAS, Keldysh Institute of Applied Mathematics of Russian Academy of Sciences, Pushchino, Russia
²Southern Federal University, Rostov-on-Don, Russia

Abstract. Transition metal dichalcogenide (TMD) monolayers are very promising for many applications, as well as graphene and hexagonal nitride boron layers (h-BN), especially in the fields of optics as emitters and detectors, in electronics as transistors. It is first of all due to the fact that they have a direct band gap Eg, which is dependent on external applied electric fields. To create such an electric field, it is proposed to use the field induced polarization of ferroelectric polymer layer such as polyvinylidene fluoride (PVDF) and poly(vinylidene fluoride-trifluoroethylene) P(VDF-TrFE). These polymers in the ferroelectric phase can create significant polarization in very thin layers, about 5 Å. By combining such ferroelectric layers and TMD layers, hybrid nanostructures can be created, that are convenient for design of new photodetectors with controlled properties. The outstanding properties of this hybrid structure are due, in particular, to the ultra-high electric field induced by ferroelectric polarization in PVDF or P(VDF-TrFE), which acts on the TMD layers and regulates the band gap Eg. In this work, we simulate such a hybrid structure based on PVDF and MoTe2, h-BN, graphene layers and study their features and properties. To calculate all the main properties, density functional theory (DFT) methods implemented in the Quantum ESPRESSO program are used. Semi-empirical PM3 method implemented in the HyperChem software package are used to model and study both individual layers of the hybrid structure and the features of their joint interaction, as well as to study vibration modes. The results obtained convincingly demonstrate a strong influence on the width of the band gap Eg and vibration modes frequencies of all the studied nanostructures due to the influence of the ferroelectric polarization P and the polarization-induced electric field E, which affects all the layers of the hybrid heterostructure.

Key words: density functional theory, dichalcogenides, graphene, nitride boron, band gap, vibration modes, polymer ferroelectrics, heterostructure