Simulation Studies for Black Phosphorus: From Theory to Experiment

Phosphorene or 2D black phosphorus have attracted enormous attention of researcher due to its excellent structural, mechanical, electronic, magnetic and vibrational properties. This chapter presents a comprehensive review of properties of black phosphorus, techniques of improving its properties and to date most of the significant research conducted in this field of research. Studies show that most of the simulation research has been performed using molecular dynamics and density functional theory. The mechanical properties of black phosphorus have been excellent and can be tunned using defect engineering. Electronic and magnetic properties have been studied using density functional theory. It is observed that both can be successfully tuned by substituting doping of the suitable impurity atoms. Black phosphorus in its pristine form is expected to have nonmagnetic behaviour with can be revert to ferromagnetic by addition of suitable dopant which causes orbital hybridization resulting in ferromagnetism. The modes of vibrations for black phosphorene were calculated using the supercell method and these modes are characterized for IR and Raman spectroscopy. Theoretical calculated IR and Raman active modes are comparable with experimental available results.