论文标题
通过第一原理计算探索一类新的Janus Mxenes：SC2CXT的结构，电子和磁性，X = O，F，OH; t = c，s，n
Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X=O, F, OH; T=C, S, N
论文作者
论文摘要
MXENE SC2C家族的已经引人入胜的电子和光学性质可以通过广泛的可能功能化进一步调节。在这里，通过密度功能理论，我们表明Janus MXT（M：SC2C，X：O，F，OH，T：C，N，S）家族的36个可能要素是通过考虑四个可能的结构模型（I）FCC，（II）HCP，（II）HCP，（III）FCC + HCP，（IV）HCP，（IV）HCP + FCC，建造的。对其机械性能的分析表明，在大菌株下，功能化MXENES（F-MXENES）具有出色的机械灵活性，这使其更适合于可能是问题的应用。有趣的是，尽管SC2C呈现金属特征，但发现SC2COS，SC2CFN和SC2COHN是半导体，带盖为2.5 eV（间接），1.67 eV（间接）EV（间接）和1.1 eV（直接），这呈现出纳米 - 和光电电子的有希望的应用。此外，SC2CFC以3.99 Mub的2x2x1超级磁矩为3.99 MUB，而SC2COHC的基态可能是反铁磁磁性的，磁矩为3.98 MUB，取决于环境。值得注意的是，SC2CFC和SC2COHC的带结构具有半金属特征，其HSE06基本带隙分别为0.60 eV和0.48 eV。我们的结果证实了Janus MXT（M：SC2C，X：O，F，OH，T：C，N，S）在2D Nano-，opto-和ppytronics中的新应用。
The already intriguing electronic and optical properties of the MXene Sc2C family can be further tuned through a wide range of possible functionalizations. Here, by means of Density Functional Theory, we show that the 36 possible elements of the Janus MXT (M:Sc2C, X:O, F, OH, T:C, N, S) family, built by considering the four possible structural models (i) FCC, (ii) HCP , (iii) FCC + HCP, and (iv) HCP + FCC, are all potentially stable. The analysis of their mechanical properties shows the excellent mechanical flexibility of functionalized MXenes (f-MXenes) under large strain, making them more suitable for applications where stress could be an issue. Interestingly, while Sc2C presents a metallic character, Sc2COS, Sc2CFN and Sc2COHN are found to be semiconductors with bandgaps of 2.5 eV (indirect), 1.67 eV (indirect) and 1.1 eV (direct), respectively, which presents promising applications for nano- and optoelectronics. Moreover, Sc2CFC presents a ferromagnetic ground state with the 2x2x1 supercell magnetic moment of 3.99 muB, while the ground state of Sc2COHC might be antiferromagnetic with a magnetic moment of 3.98 muB, depending on the environment. Remarkably, the band structures of Sc2CFC and Sc2COHC present a half-metallic character with an HSE06 fundamental band gap of 0.60 eV and 0.48 eV, respectively. Our results confirm the extraordinary potential of the Janus MXT (M:Sc2C, X:O, F, OH, T:C, N, S) family for novel applications in 2D nano-,opto- and spintronics.
