对所有MXene金属半导体连接点的高通量计算选,用于具有弱费米级定位的Schottky无障碍接触器
1College of Science, China Jiliang University, Hangzhou, 310018, P. R. China.
Small (Weinheim an der Bergstrasse, Germany)
|June 29, 2023
概括
研究人员开发了全MXene范德瓦尔斯金属半导体连接 (MSJs) 用于先进的电子. 这些结口克服了传统二维材料的局限性,提供了可调节的特性和降低的接触电阻.
科学领域:
- 材料科学 材料科学 材料科学
- 凝聚物质物理学 凝聚物质物理学
- 纳米技术 纳米技术
背景情况:
- 范德瓦尔斯 (vdW) 金属半导体连接 (MSJ) 对于降低电子设备中的接触电阻和费米级固定 (FLP) 是至关重要的.
- 当前的2D vdW MSJ受限于具有多种工作功能的合适2D金属的可用性.
研究的目的:
- 引入一类全新的VDW MSJ,完全由原子薄的MXenes构建.
- 探索MXenes作为一个多功能平台的潜力,用于创建具有可调节电子属性的全MXene vdW MSJ.
主要方法:
- 使用高通量第一原理计算来选2256个MXene结构.
- 确定了80种稳定的MXene金属和13种半导体.
- 对于1040个全MXene vdW MSJ,Schottky屏障高度 (SBH) 被计算出来,以确定接触型.
主要成果:
- MXene材料提供了广泛的工作功能 (1.87.4 eV) 和带隙 (0.83 eV).
- 在全MXene vdW MSJ 中的界面极化导致FLP和偏离Schottky-Mott规则.
- 确定了六个有前途的无Schottky障碍的MSJ,其运载道道概率高 (> 50%),FLP弱.
结论:
- 原子薄的MXenes为制造全MXene vdW MSJs提供了一个多功能材料平台.
- 接口极化是影响SBHs和FLP在这些新交叉点的关键因素.
- 这项研究为实现下一代电子和光电子设备中高效的VDW接触提供了新的途径.
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