First-Principles Study of the C- and Si-Doped Buckled Honeycomb PN Monolayer

In this work, the effects of doping with carbon (C) and silicon (Si) on the electronic and magnetic properties of phosphorus nitride (PN) monolayer are investigated. PN monolayer is stable, exhibiting the semiconductor nature with indirect band gap of 1.81(2.89) eV calculated by standard Perdew-Burke-Ernzerhof (hybrid HSE06) functional. C and Si impurities prefer doping at N and P sublattices, respectively. PN monolayer is slightly magnetized by doping with 25% of C with total magnetic moment of 0.20 mu B$\mu _{\text{B}}$. The magnetization is stronger in the remaining cases with total magnetic moments of 1.00 mu B$\mu _{\text{B}}$. Magnetic properties are produced mainly by C and Si impurities. In addition, C and Si codoping is also investigated, in which the magnetization depends strongly on the interatomic distance between impurities. Specifically, the inter-dopant interactions preserve the non-magnetic nature of PN monolayer, but significantly reduce the energy gap. However, further separating these dopants leads to the emergence of magnetism with total magnetic moment of up to 1.97 mu B$\mu _{\text{B}}$. Results may introduce doping-based effective method to induce feature-rich electronic and magnetic properties in buckled honeycomb PN monolayer. Such that, the C- and Si-doped PN sheets are recommended for spintronic applications considering their magnetic semiconductor nature. A novel magnetic semiconductor nature is induced in the non-magnetic phosphorus nitride monolayer by doping with C and Si, making prospects of the doped systems for spintronic applications.image

Automated summary

This study investigates the electronic and magnetic properties of phosphorus nitride (PN) monolayer doped with carbon (C) and silicon (Si). The results show that PN monolayer exhibits magnetism when doped with C and Si, with the magnetization depending on the doping concentration and interatomic distance. The findings suggest a potential method to induce feature-rich electronic and magnetic properties in PN monolayer for spintronic applications.