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Two-dimensional ScN with high carrier mobility and unexpected mechanical properties

机译：具有高载流动性和意外机械性能的二维SCN

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摘要

Two-dimensional (2D) semiconductors with desirable bandgaps and high carrier mobility have great potential in electronic and optoelectronic applications. In the present work, 2D M-ScN, H-ScN, and O-ScN are predicted by the swarm-intelligent global structure search method. The low formation energies and high dynamical and thermal stabilities indicate the high feasibility of experimental synthesis of these ScN monolayers. The electronic structure calculations reveal that M-ScN and O-ScN are both direct bandgap semiconductors with the bandgaps of 1.39 and 2.14 eV, respectively, while H-ScN has a large indirect bandgap of 3.21 eV. In addition, both M-ScN and H-ScN exhibit ultra-high electron mobilities (3.09 x 10(4) cm(2) V-1 s(-1) and 1.22 x 10(4) cm(2) V-1 s(-1), respectively). More notably, O-ScN is found to be a promising 2D auxetic and ferroelastic material. The values of negative Possion's ratios and reversible strain of this monolayer are predicted to be -0.27% and 15%, respectively.
机译：二维（2D）半导体具有理想的带隙和高载流子迁移率，在电子和光电子应用中具有巨大的潜力。本文采用群体智能全局结构搜索方法对二维M-ScN、H-ScN和O-ScN进行了预测。低生成能、高动力学和热稳定性表明实验合成这些ScN单分子膜具有很高的可行性。电子结构计算表明，M-ScN和O-ScN都是直接带隙半导体，带隙分别为1.39和2.14 eV，而H-ScN的间接带隙较大，为3.21 eV。此外，M-ScN和H-ScN都表现出超高的电子迁移率（分别为3.09 x 10（4）cm（2）V-1s（-1）和1.22 x 10（4）cm（2）V-1s（-1）。更值得注意的是，O-ScN被发现是一种很有前途的二维auxetic和铁弹性材料。预测该单层膜的负泊松比和可逆应变值分别为-0.27%和15%。

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