Effects of B and C doping on tunneling magnetoresistance in CoFe/MgO magnetic tunnel junctions

Using density-functional theory calculations, we investigate the dominant defects formed by boron (B) and carbon (C) impurities in a CoFe/MgO/CoFe magnetic tunnel junction (MTJ) and their influence on conductivity and tunneling magnetoresistance (TMR). We find that, in the O-poor conditions relevant to experiment, B forms the substitutional defect ${\mathrm{B}}_{\mathrm{Co}}$ and C forms the interstitial site ${\mathrm{C}}_{\mathrm{i}}$ at the CoFe/MgO interface. The C-doped MTJ is predicted to have a significantly higher TMR than the B-doped MTJ. This is due to interface state densities associated with the majority spin ${\mathrm{\ensuremath{\Delta}}}_{1}$-symmetry bands being more heavily suppressed by the ${\mathrm{B}}_{\mathrm{Co}}$ defects than by the ${\mathrm{C}}_{\mathrm{i}}$ defects. Our results indicate that carbon can serve as a viable alternative to boron as a dopant for MTJ fabrication.