应变工程中<strong>Bi(111)</strong>薄膜的半导体-半金属转变及其机理

doi:10.11900/0412.1961.2021.00225

金属学报

2022, Vol. 58

Issue (7): 911-920 DOI: 10.11900/0412.1961.2021.00225

研究论文

本期目录 | 过刊浏览

应变工程中Bi(111)薄膜的半导体-半金属转变及其机理

任师浩¹, 刘永利¹(

), 孟凡顺², 祁阳¹

^1.东北大学材料科学与工程学院沈阳 110819
^2.辽宁科技大学理学院锦州 121001

Strain-Engineered Semiconductor to Semimetallic Transition and Its Mechanism in Bi(111) Film

REN Shihao¹, LIU Yongli¹(

), MENG Fanshun², QI Yang¹

^1.School of Materials Science and Engineering, Northeastern University, Shenyang 110819, China
^2.School of Science, Liaoning University of Technology, Jinzhou 121001, China

引用本文:

任师浩, 刘永利, 孟凡顺, 祁阳. 应变工程中Bi(111)薄膜的半导体-半金属转变及其机理[J]. 金属学报, 2022, 58(7): 911-920.
Shihao REN, Yongli LIU, Fanshun MENG, Yang QI. Strain-Engineered Semiconductor to Semimetallic Transition and Its Mechanism in Bi(111) Film[J]. Acta Metall Sin, 2022, 58(7): 911-920.

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摘要:

基于第一性原理,系统研究了不同层数Bi(111)薄膜的几何结构和能带性质,以及双轴应变对Bi(111)薄膜结构与电学性能的调控作用。研究结果表明：Bi(111)薄膜的几何结构以及能带性质具有厚度依赖性。随着厚度的增加,薄膜晶格常数增大,屈曲高度降低,表面能增加,带隙减小,并在3个双层时由半导体性质转变为半金属性质；对1个双层Bi(111)薄膜施加拉伸应变,可诱发间接带隙到直接带隙的转变以及能带反转；施加压缩应变可诱发半导体到半金属性质的转变,通过近带边电子轨道的成键性质分析,揭示了成键态和反键态对应变的不同响应速率,引起了导带底的转移,从而导致了半导体到半金属转变。类似的半导体到半金属转变也可在应变作用下的2~5个双层厚Bi(111)薄膜中预测到。应变也可调节Bi(111)薄膜的电子和空穴的有效质量,从而可能影响薄膜传输特性。

关键词 ： Bi薄膜, 应变, 能带结构, 第一性原理方法

Abstract：

Bi is a key semimetallic element with strong spin-orbit coupling characteristics, long Fermi wavelengths, quantum size effects, and competitive structural phases. Its spin-orbit coupling can induce the metal surface state of Bi thin film, which is completely different from its bulk properties, indicating that thin Bi film has important research significance in the control of the transmission performance of semiconductor sensors. The biaxial strain deformation and film thickness can induce the transition from semiconductors to semimetals and changes in topological properties. However, the current critical transition thickness obtained using different methods is contentious, and the inherent transition mechanism remains unclear. In this work, the effect and affecting mechanism of biaxial strain on the geometric and band structures of Bi thin films with different thicknesses of Bi thin films were systematically studied and discussed using a first-principles method based on density functional theories. The results show that the band and geometric structures of Bi(111) films are strongly correlated to the thickness. With the increase in the number of atomic layers, the lattice constant increases, the buckling height decreases, the surface energy increases, and the energy bandgap decreases, where a transition of the films from semiconductor to semimetal occurs at the critical thickness of three bilayers (BLs). The application of tensile strain to the one-BL Bi film can induce the transition of energy bandgap from indirect to direct semiconductor accompanied with a band inversion, whereas the compressive strain can induce the transition from semiconductor to semimetal. The analysis of the bond nature of the near-band-edge electronic orbitals revealed that the transition of the semiconductor to the semimetallic state originates from the transition of the conduction band minimum induced by the different response rates of the bonding and antibonding states of the band edge electrons to the strain. A similar transition can be observed for 2-5 Bi BL films under biaxial deformation. The strain deformation can also improve the transport property of Bi films by changing the effective mass of electrons and holes. These findings provide a theoretical insight to regulating the electronic properties of Bi film integrated electronic devices using the strain field.

Key words： Bi film strain energy band structure first-principle method

收稿日期: 2021-05-26

ZTFLH:

O484.4

基金资助:国家自然科学基金项目(61971116)

作者简介: 任师浩,男,1996年生,硕士生

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https://www.ams.org.cn/CN/10.11900/0412.1961.2021.00225 或 https://www.ams.org.cn/CN/Y2022/V58/I7/911

图1 Bi晶体结构、薄膜结构示意图以及薄膜性质随厚度的变化

图2 1~5 BL厚Bi(111)薄膜的能带结构及带隙

图3 施加双轴应变时1 BL厚Bi(111)薄膜能量和结构的变化

图4 1 BL厚Bi(111)薄膜在不同应变下的能带结构

图5 1 BL厚Bi(111)薄膜直接带隙和间接带隙随应变的变化

图6 1 BL厚Bi(111)薄膜导带底能量(ECBM)和价带顶能量(EVBM)随应变的变化及局域电荷密度分布

图7 1 BL厚Bi(111)薄膜导带边缘态在Γ点能量(ECB-Γ )和在V点能量(ECB-V )随应变变化以及CB-Γ、CB-V处的局域电荷密度分布

图8 1 BL厚Bi(111)薄膜中电子有效质量与空穴有效质量随应变变化曲线

图9 2 BL厚Bi(111)薄膜能带结构及带隙随应变的变化

图10 3~5 BL厚Bi(111)薄膜带隙随应变的变化

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