The invention discloses a preparation method of a computational iron-doped
phosphorene two-dimensional diluted
magnetic semiconductor material, which is designed on the basis of a
first principle, and comprises the following specific steps: modeling: making
phosphorene unit cells according to a lattice atomic structure, expanding the cells, and according to the difference of iron
doping concentration, calculating the iron
doping concentration of the
phosphorene unit cells to obtain the computational iron-doped phosphorene two-dimensional diluted
magnetic semiconductor material, thereby obtaining the computational iron-doped phosphorene two-dimensional diluted
magnetic semiconductor material, and obtaining the computational iron-doped phosphorene two-dimensional diluted magnetic
semiconductor material. The method comprises the following steps: selecting different multiples of expanded cells,
doping: doping iron on the expanded phosphorene unit cells, calculating: calculating by using
first principle calculation
software VASP, and calculating by adopting generalized gradient approximation, setting a PBE exchange association
energy functional of DFT-D3 dispersion correction and obtaining a result: obtaining tot data of a registration part in an OUTCAR file of
first principle calculation
software VASP and mag data in an OSZICAR file, and the method can effectively guide
sample preparation and experiment design, greatly improve experiment efficiency and reduce
time cost and material cost.