High Curie temperature in diluted magnetic semiconductors (B, Mn)X (X = N, P, As, Sb)

Doping nonmagnetic semiconductors with magnetic impurities is a feasible way to obtain diluted magnetic semiconductors (DMSs). It is generally accepted that for the most extensively studied DMS, (Ga, Mn)As, its highest Curie temperature TC was achieved at 200 K with a Mn concentration of approximately 16% in experiments. A recent experiment reported record-breaking high electron and hole mobilities in the semiconductor BAs [Science 377, 437 (2022)]. Since BAs shares the same zinc-blende structure with GaAs, here we predict four DMSs (B, Mn)X (X = N, P, As, Sb) by density functional theory calculations. Using a rescaling method to diminish the overestimation of Curie temperature, our results indicate that a significantly higher TC in the range of 467 to 485 K for (B, Mn)As with a Mn concentration of around 15.6% and even higher TC values above the room temperature for (B, Mn)P with a Mn concentration exceeding 9.4%. Furthermore, using the method of ab initio scattering and transport (AMSET) with first-principles material parameters, we have predicted a hole mobility of 48.9 cm2 V-1 s-1 at 300 K for (B, Mn)As with the hole concentration of about nh = 4.2 x 1019 cm-3, which is about two times larger than the hole mobility at 300 K in the calculations for (Ga, Mn)As. The hole mobility of (B, Mn)As can be enhanced faster than that of (Ga, Mn)As when the hole concentration is decreased. Our findings predict the emergence of a new family of DMS, (B, Mn)X, and are expected to stimulate both experimental and theoretical studies of the DMS with possible high TC.