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

doi:10.11900/0412.1961.2021.00225

Acta Metall Sin

2022, Vol. 58

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

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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

Cite this article:

REN Shihao, LIU Yongli, MENG Fanshun, QI Yang. Strain-Engineered Semiconductor to Semimetallic Transition and Its Mechanism in Bi(111) Film. Acta Metall Sin, 2022, 58(7): 911-920.

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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

Received: 26 May 2021

ZTFLH:

O484.4

Fund: National Natural Science Foundation of China(61971116)

About author: LIU Yongli, associate professor, Tel: (024)83678479, Email: ylliu@imp.neu.edu.cn

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https://www.ams.org.cn/EN/10.11900/0412.1961.2021.00225 OR https://www.ams.org.cn/EN/Y2022/V58/I7/911

Fig.1 Hexagonal crystal structure (a, b, and c are lattice constants, a = b) (a), top and side views of 2 bilayers (BLs) atomic structure together (b), the optimized surface unit cell parameter as a function of the number of Bi BLs and experimental data^[6] (c), the variation of intra-BL (d₁) and inter-BL (d₂) distances, as a function of the number of BLs (d), and calculated surface energy for free-standing Bi(111) films as a function of the number of BLs (e)

Fig.2 Band structures of 1-5 BL thickness Bi(111) film (a-e), direct and indirect energy band gap curves as a function of the film thickness (f) (E—energy, E_f—Fermi energy)

Fig.3 Variations of total energy (a), bond length and equilibrium buckling (b) of 1 BL thickness Bi(111) film with different strains

Fig.4 Electronic band structures of 1 BL thickness Bi(111) film with different strains

Fig.5 Variations of direct and indirect energy band gaps of 1 BL thickness Bi(111) film with different strains

Fig.6 Variations of E_CBM and E_VBM as a function of strain (a), and local charge density at CB-Γ and VB-Γ (strain ε = 4% and 8%) (b) of 1 BL thickness Bi(111) film (CBM—conduction band minimum, VBM—valence band maximum, E_CBM—energy for the CBM, E_VBM—energy for the VBM, CB-Γ—conduction band at Γ, VB-Γ—valence band at Γ)

Fig.7 Variations of E_CB-_Γ and E_CB-_V as a function of strain (a), and local charge density at CB-Γ and CB-V (b) of 1 BL thickness Bi(111) film (CB-Γ—conduction band at Γ,CB-V—conduction band at V, E_CB-_Γ —energy for the CB-Γ, E_CB-_V —energy for the CB-V)

Fig.8 Variations of effective masses of the electron and hole as a function of strain of 1 BL thickness Bi(111) film (m_e—electronic quality)

Fig.9 Variations of electronic band structures (a) and direct/indirect energy band gaps (b) change as a function of the strain for 2 BL thickness Bi(111) film

Fig.10 Variations of energy band gap as a function strain for the Bi(111) films with thickness of 3 BL, 4 BL, and 5 BL

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