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

作者：Xiang Li, Jia-Wen Li, Jing‐Yang You, Gang Su, Bo Gu · 发表于：Physical review. B./Physical review. B · 年份：2025 · DOI：10.1103/physrevb.111.184425 · 被引用次数：9 · 研究领域：Rare-earth and actinide compounds、ZnO doping and properties、Magnetic and transport properties of perovskites and related materials

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 ${\mathrm{T}}_{\text{C}}$ 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)$X$ ($X=\mathrm{N}$, 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 ${\mathrm{T}}_{\text{C}}$ in the range of 467 to 485 K for (B, Mn)As with a Mn concentration of around 15.6% and even higher ${\mathrm{T}}_{\text{C}}$ 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 ${\mathrm{cm}}^{\text{2}}\phantom{\rule{0.16em}{0ex}}{\mathrm{V}}^{\ensuremath{-}1}\phantom{\rule{0.16em}{0ex}}{\mathrm{s}}^{\ensuremath{-}1}$ at 300 K for (B, Mn)As with the hole concentration of about ${n}_{\text{h}}\phantom{\rule{4pt}{0ex}}=$ 4.2 $\ifmmode\times\else\texttimes\fi{}\phantom{\rule{4pt}{0ex}}{10}^{\text{19}}\pha...