Kavli Affiliate: Bo Gu
| First 5 Authors: Xiang Li, Jia-Wen Li, Jing-Yang You, Gang Su, Bo Gu
| Summary:
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
T$_{text{C}}$ 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
[href{https://www.science.org/doi/10.1126/science.abn4290}{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 T$_{text{C}}$ in
the range of 467 K to 485 K for (B, Mn)As with a Mn concentration of around
15.6% and even higher T$_{text{C}}$ 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
cm$^{text{2}}$V$^{text{-1}}$s$^{text{-1}}$ at 300 K for (B, Mn)As with the
hole concentration of about n$_{text{h}}$ $=$ 4.2 $times$ 10$^{text{19}}$
cm$^{text{-3}}$, 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 T$_{text{C}}$.
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