Optical and Tunable Electronic Properties of AlAs/InSe Van Der Waals Heterostructures

doi:10.6023/A21120543

Abstract

The formation of heterostructures from different two-dimensional (2D) materials stacked on top of each other has become a current research hotspot. Heterojunctions can retain the characteristics of their constituent materials and produce new characteristics. Stacking AlAs monolayers on InSe monolayers to form AlAs/InSe heterojunctions is an effective way to improve the defects of its constituent materials. This project is based on density functional theory, using the first-principles plane wave ultra-soft pseudo-potential method to calculate the geometric structure, electronic properties and optical properties of AlAs/InSe heterostructures. By changing the stacking method of the heterojunction and adjusting the distance between layers, the most stable theoretical model is found. The density of states (DOS) and energy band gap are calculated, and the properties of AlAs/InSe heterojunction are analyzed by applying external conditions. The results show that the AlAs monolayer has an indirect band gap of 1.88 eV, the InSe monolayer has an indirect band gap of 2.02 eV, and the band gap of the AlAs/InSe heterostructure is significantly reduced, with a value of 1.28 eV and typical Type-II band arrangement. When the layer spacing is adjusted or an external electric field and strain are applied, the band gap value of the heterostructure can be effectively changed. Interestingly, when an electric field of 5 V/nm is applied, the heterostructure realizes the transition from Type-II to Type-I. And when the electric field intensity continues to increase, AlAs/InSe heterojunction can complete the transition from semiconductor to metal. At the same time, it is found that a similar situation occurred in the heterojunction when strain was applied. Taking into account the underestimation of the semiconductor band gap by the Perdew-Burke- Ernzerhof (PBE) functional, the Heyd-Scuseria-Ernzerhof (HSE06) hybrid functional is used to calculate the optical properties and obtain more accurate results. Compared with the isolated monolayer, the absorbance of the AlAs/InSe heterostructure is significantly improved, especially in the ultraviolet region. In summary, the research results show that the new two-dimensional AlAs/InSe heterojunction can be a strong candidate for optoelectronic materials and UV detector parts.

Key words: AlAs/InSe heterostructure, first-principles calculation, Type-II band arrangement, electric field, strain

Cite this article

Rui Guo, Xing Wei, Moyun Cao, Yan Zhang, Yun Yang, Jibin Fan, Jian Liu, Ye Tian, Zekun Zhao, Li Duan. Optical and Tunable Electronic Properties of AlAs/InSe Van Der Waals Heterostructures[J]. Acta Chimica Sinica, 2022, 80(4): 526-534.

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Fig. & Tab. 13

Figure 1. Three geometric configurations of AlAs/InSe heterojunctions (a) H1, (b) H2 and (c) H3. Among them, the upper layer represents the top view, the lower layer represents the side view, and d represents the distance between layers

System	L_In—In/nm	L_In—Se/nm	L_{Al— As}/nm	d/nm	E_b/eV	E_g^PBE/eV
AlAs			0.238			1.88
InSe	0.278	0.265				2.02
H1	0.280	0.266	0.236	0.306	–0.94	1.28
H2	0.278	0.266	0.236	0.297	–0.94	1.47
H3	0.280	0.266	0.236	0.297	–0.94	1.47

Table 1. Interlayer distance d, bond length L, binding energy Eb, band gap EgPBE of single layer and heterostructure

Figure 2. AlAs/InSe heterostructure Eg and Eb change with d

Figure 3. AlAs/InSe heterostructure phonon spectrum

Figure 4. (a) AlAs and (b) InSe single layer projected energy band structure and corresponding PDOS, (c) AlAs/InSe heterojunction projected energy band structure and its DOS and (d) AlAs/InSe heterostructure PDOS

Figure 5. Energy band diagrams of (a) AlAs and (b) InSe single layer, and (c) AlAs/InSe heterojunction calculated by HSE06

Figure 6. Band alignment of AlAs/InSe heterojunction before contact (left) and after contact (right)

Figure 7. Electrostatic potential of AlAs/InSe heterostructure along the Z axis

Figure 8. Average charge density difference of AlAs/InSe heterostructure along the z axis (the accumulation and consumption of electrons are represented by the yellow and cyan regions, respectively, the insert is a 3D isosurface of the charge density difference, and the isosurface is selected as 170 e•nm–3)

Figure 9. (a) Schematic diagram of the external electric field, (b) the linear change graph of the band gap of the AlAs/InSe heterojunction with the external electric field, and the projected energy band structure and corresponding density map of the heterostructure under (c) 5 and (d) –5 V/nm electric field strength, respectively

Figure 10. Differential graph of average charge density of AlAs/InSe heterojunction under different electric field strengths of positive and negative

Figure 11. (a) AlAs/InSe heterojunction strain energy, band gap and strain function curve graph, (b) band gap change of AlAs/InSe heterojunction under uniaxial strain, the inset figure represents the strain in the x direction and y direction respectively, and the projected energy band structure diagram and the corresponding density of states diagram of AlAs/InSe heterojunction at (c) 2% and (d) –2% strain, respectively

Figure 12. Optical absorption coefficient and solar spectrum of AlAs, InSe single layer and AlAs/InSe heterojunction

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AlAs/InSe范德华异质结构的光学和可调谐电子特性