单层
价电子
范德瓦尔斯力
半导体
电子
超导电性
拓扑绝缘体
凝聚态物理
金属
磁性
材料科学
磁矩
铁磁性
拓扑(电路)
物理
纳米技术
分子
量子力学
组合数学
冶金
数学
作者
Lei Wang,Yongpeng Shi,Mingfeng Liu,Ao Zhang,Yilun Hong,Ronghan Li,Qiang Gao,Mingxing Chen,Wencai Ren,Hui‐Ming Cheng,Yiyi Li,Xing‐Qiu Chen
标识
DOI:10.1038/s41467-021-22324-8
摘要
Motivated by the fact that septuple-atomic-layer MnBi$_2$Te$_4$ can be structurally viewed as the combination of double-atomic-layer MnTe intercalating into quintuple-atomic-layer Bi$_2$Te$_3$, we present a general approach of constructing twelve septuple-atomic-layer $\alpha_i$- and $\beta_i$-$MA_2Z_4$ monolayer family (\emph{i} = 1 to 6) by intercalating MoS$_2$-type $MZ$$_2$ monolayer into InSe-type A$_2$Z$_2$ monolayer. Besides reproducing the experimentally synthesized $\alpha_1$-MoSi$_2$N$_4$, $\alpha_1$-WSi$_2$N$_4$ and $\beta_5$-MnBi$_2$Te$_4$ monolayer materials, another 66 thermodynamically and dynamically stable $MA_2Z_4$ were predicted, which span a wide range of properties upon the number of valence electrons (VEC). $MA_2Z_4$ with the rules of 32 or 34 VEC are mostly semiconductors with direct or indirect band gap and, however, with 33 VEC are generally metal, half-metal ferromagnetism, or spin-gapless semiconductor upon whether or not an unpaired electron is spin polarized. Moreover, we propose $\alpha_2$-WSi$_2$P$_4$ for the spin-valley polarization, $\alpha_1$-TaSi$_2$N$_4$ for Ising superconductor and $\beta_2$-SrGa$_2$Se$_4$ for topological insulator.
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