Kavli Affiliate: Gang Su
| 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 [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. Our
results indicate that a significantly higher T$_{text{C}}$ in the range of 254
K to 300 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)N and (B,
Mn)P with a Mn concentration exceeding 12.5%. Furthermore, we have predicted a
large hole mobility of 1561 cm$^{text{2}}$V$^{text{-1}}$s$^{text{-1}}$ at
300 K for (B, Mn)As with a Mn concentration of about 3.7%, which is three
orders of magnitude larger than the hole mobility of 4
cm$^{text{2}}$V$^{text{-1}}$s$^{text{-1}}$ at 300 K observed in the
experiment for (Ga, Mn)As. 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 high T$_{text{C}}$ and high mobilities.
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