Stability, magnetic and electronic properties of SiC sheet doped with B, N, Al and P

[摘要] Using DFT-based calculations, we study chemical doping of silicene–graphene hybrid with (B, N, Al and P).Planar structure of SiC sheet remains unaffected on doping and all the systems are stable. P andNdopants are strongly bondedto the hybrid compared with Al and N. Charge transfer calculations show that (B,N)/(Al,P) behave like acceptors/donors,respectively. All configurations retain the semi-conductor character of pure SiC and show magnetic order. Curie temperatureis determined for the ferromagnetic structures. These results provide the possibility of tuning the gap and inducing magnetismin SiC as required for future applications.

[学科分类] 材料工程

[关键词] Silicene–graphene;calculations;substitution;magnetic properties;electronic structure;Bader analysis.