Study of the influence of impurities on the ballistic conductivity of ε-phosphorene
Abstract
Study of the influence of impurities on the ballistic conductivity of ε-phosphorene
Incoming article date: 11.11.2023The effect of impurities on the conductivity of the allotropic modification of phosphorene (ε-P) was studied. The quantum chemical research package Quantum Espresso was used for calculations. The study was conducted on the basis of simulation modeling. Three-dimensional structures are modeled using Quantum Espresso. The work adapted the model for two-dimensional ε-phosphorene by choosing a unit cell vector so large that interaction between the layers was possible. It has been shown that S has the smallest changes. Significant changes in conductivity can be achieved by placing F in various configurations relative to the crystal lattice, which can be actively used to create differetnt types of detectors.
Keywords: phosphorene, allotrope, semiconductor, impurity, adsorption, conductivity, density functional theory, modeling, Quantum Espresso, crystal structure