Effect of Phosphorus Substitution on Stability, Electronic, and Magnetic Properties of SiC Hybrid

Abstract

The effect of different concentrations of P-atom-substituted SiC sheet were studied using ab initio calculations within the density functional theory. For dosage concentrations ranging from 1/32 to 8/32, structural, electronic, and magnetic properties are reported and discussed. Thermal stability performed using phonon dispersion analysis and molecular dynamic calculations shows that P-substituting SiC hybrid is an exothermic process. All the substituted systems are indirect band gap semiconductors with strongly bonded C-, Si-, and P-atoms accompanied by an appreciable electron transfer from Si- and P- towards C-atoms. Doping with P decreases the gap of pure SiC and varies it in the interval (1.37–1.81 eV) for different dosages. Moreover, spin-polarized calculations show that the configurations with 1/32 to 4/32 concentrations exhibit a magnetic behavior and Curie temperature is determined for ferromagnetic structures. For dosage concentrations larger than 5/32, the structures are nonmagnetic.