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对于β相MX₂N₄ (M = Mo,W; X = Si,Ge) 单层的高载体流动性的第一原理预测

Yi Peng¹, Hongyan Tian², Mingjia Yao²

¹Microelectronics and Optoelectronics Technology Key Laboratory of Hunan Higher Education, School of Physics and Electronic Electrical Engineering, Xiangnan University, Chenzhou, 423000, People's Republic of China.

Scientific reports

|September 29, 2024

概括

新型二维 (2D) β相MX₂N₄单层显示出出色的稳定性和高载体移动性. 这些材料,包括WGe₂N₄,对先进的场效应晶体管 (FET) 应用有前途.

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
计算化学计算化学

背景情况:

单层MoSi₂N₄,一个2D材料,提供稳定性和良好的机械性能,但承载器移动性较低,限制了其在场效应晶体管 (FET) 中的使用.
探索具有改进电子性能的新二维材料对于推进半导体技术至关重要.

研究的目的:

为了研究β相MX₂N₄单层的新家族的结构稳定性,弹性特性和载体流动性.
为了确定潜在的2D材料,以提高FET设备的性能.

主要方法:

使用第一原理计算,系统地研究β相MX₂N₄单层的特性.
使用HSE06函数进行准确的频段间隙计算.

主要成果:

所有研究的β相MX₂N₄单层 (MoSi₂N₄,MoGe₂N₄,WSi₂N₄,WGe₂N₄) 都表现出极好的动态,热和机械稳定性.
计算了带间隙:MoSi₂N₄ (2.70 eV),MoGe₂N₄ (1.57 eV),WSi₂N₄ (3.12 eV) 和WGe₂N₄ (1.93 eV) 等等.
在WGe₂N₄中观察到异常异构的平面内电荷传输,载体移动性高达10⁴cm²V^-1S^-1,明显高于α相MoSi₂N₄.

结论:

新的β相MX₂N₄单层具有显著的稳定性和有前途的电子性能.
特别是WGe₂N₄单层,由于其卓越的载体移动性,显示出高性能FET应用的潜力.
这项研究扩大了2D MX₂Z₄材料的家族,并突出了它们对未来电子设备的承诺.

关键词:

航空公司的移动性弹性属性弹性属性在B相MX2N4单层中使用B相单层.

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