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通过完全化增强InSe单层:对电子结构,压电和电荷移动性的洞察

Dat D Vo^1,2, Tuan V Vu^1,2, A I Kartamyshev^1,2

¹Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University Ho Chi Minh City Vietnam dat.vd@vlu.edu.vn.

|July 14, 2025

概括

完全化2H-InSe单层增强了它们的电子和压电特性. 这项研究证实了稳定性,并探讨了散射机制如何影响不同度和温度的电荷载体移动性.

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:

印度化 (InSe) 单层的功能化是提高性能的关键.
原子吸附对InSe电子特性的影响需要进一步研究.
了解这些修改对于开发新型电子和压电设备至关重要.

研究的目的:

为了研究完全化2H-InSe单层的结构,电子,压电和传输特性.
分析完全化对InSe.Se的带隙和稳定性的影响.
评估由各种散射机制影响的压电系数和电荷载体流动性.

主要方法:

使用第一原理计算来建模和分析化2H-InSe单层.
通过计算扬模和波桑比率来评估动态和机械稳定性.
研究了电子带结构,压电系数 (e11,d11) 和不同散射条件下的电荷载体流动性 (POP,IMP,ADP,PIE).

主要成果:

完全化的2H-InSe单层是动态和机械稳定的,Young的模量为53.43Nm-1和Poisson的比率为0.31.
与原始InSe相比,化导致更大的直接带隙,并表现出显著的压电特性 (e₁₁ = 1.53 × 10-10 C m^-1,d₁₁ = 3.75 pm V^-1).
电荷载体的移动性由低度的POP散射 (10~16厘米~3厘米) 和高度的IMP散射 (10~20厘米~3厘米) 控制. 电子的移动性为546.55 cm2 V-1 s-1 和孔的移动性为93.21 cm2 V-1 s-1 在50 K,随着温度的下降.

结论:

完全化是一种有效的策略,可以提高2H-InSe单层的电子和压电性能.
化InSe对纳米电子和压电设备的应用具有有前途的潜力.
了解散射机制对于优化化InSe中的电荷传输在各种操作条件下至关重要.

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