Theoretical investigation of phosphorene for nanoelectronic applications

A single atomic layer of black phosphorus, phosphorene, was experimentally realized in2014. It has a puckered honeycomb lattice structure and a semiconducting electronicstructure. Two-dimensional crystals have emerged as a class of materials that mayimpact future electronic technologies. In this context, the black phosphorus isconsidered as potential candidate for channel material engineering due to their electricaland optical performances such as: high carrier mobility and sufficient band gap.However, till now, no analytical and numerical investigations including the impact ofthe interface stats on the device behaviour. Therefore, the main objective of this thesis isto investigate theoretically the geometric and electronic structures of monolayer andmultilayer of black phosphorus. To do that, our investigation will be focused onstudying numerically and analytically the material within the frame of density-functional-theory. All possible configuration of the material will be taking into accountand the stability of the material with different kind of defects will be studied. Inaddition, in this thesis, we will propose new analytical, design and soft-computing-basedstrategies to model and optimize the multigate FET-based devices.

2D; Black phosphorus, Phosphorene, Graphene; DFT, Van der Waals correction; DFTD3, PSO, FDTD; phototransistor; Optical properties; Electronic properties; InGaZnO.