AlAs/InSe范德华异质结构的光学和可调谐电子特性

doi:10.6023/A21120543

摘要/Abstract

由不同二维(2D)材料相互堆叠形成异质结构已成为目前的研究热点, 使用第一性原理的计算方法探究了AlAs/ InSe异质结构的几何结构、电子性能和光学性质. 结果表明, AlAs/InSe异质结构具有典型的Type-II型能带排列并且拥有着1.28 eV的间接带隙. 通过调节层间距或施加外部电场和应变, 可以有效地改变异质结构的带隙值. 有趣的是, 当应用5 V/nm的电场时, 异质结构实现了从Type-II向Type-I的转变. 此外, 与孤立单层相比, AlAs/InSe异质结构的吸光度明显提高, 特别是在紫外区域. 表明新型的二维AlAs/InSe异质结可以作为光电材料和紫外探测器件的有力候选者.

关键词: AlAs/InSe异质结, 第一性原理计算, Type-II型能带排列, 电场, 应变

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

引用此文

郭瑞, 魏星, 曹末云, 张研, 杨云, 樊继斌, 刘剑, 田野, 赵泽坤, 段理. AlAs/InSe范德华异质结构的光学和可调谐电子特性[J]. 化学学报, 2022, 80(4): 526-534.

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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图/表 13

图1. AlAs/InSe异质结的三种几何构型 (a) H1、(b) H2和(c) H3.(其中, 上层代表俯视图, 下层代表侧视图, d表示层间距离

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

表1. 单层及异质结的层间距离d、键长L、结合能Eb和带隙EgPBE

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

图2. AlAs/InSe异质结Eg与Eb随d的变化

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

图3. AlAs/InSe异质结声子谱

Figure 3. AlAs/InSe heterostructure phonon spectrum

图4. (a) AlAs和(b) InSe单层的投影能带结构和对应的PDOS、(c) AlAs/InSe异质结的投影能带结构及其DOS和(d) AlAs/InSe异质结构的PDOS

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

图5. HSE06计算的(a) AlAs和(b) InSe单层以及(c) AlAs/InSe异质结的能带图

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

图6. AlAs/InSe异质结接触前(左)和接触后(右)的带对准

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

图7. AlAs/InSe异质结沿Z轴方向的静电势

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

图8. AlAs/InSe异质结构沿z轴方向的平均电荷密度差(其中电子的积累和消耗分别由黄色和青色区域表示, 插入物是电荷密度差的3D等值面, 等值面被选取为170 e•nm–3)

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)

图9. (a)外部电场的示意图、(b) AlAs/InSe异质结带隙随外电场的线性变化图以及异质结在(c) 5和(d) –5 V/nm电场强度下的投影能带结构及相应的态密度图

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

图10. AlAs/InSe异质结在正负不同电场强度下的平均电荷密度差分图

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

图11. (a) AlAs/InSe异质结应变能、带隙与应变函数曲线图、(b) AlAs/InSe异质结在单轴应变下的带隙变化(内嵌图分别代表x方向、y方向的应变)以及AlAs/InSe异质结在(c) 2%, (d) –2%应变下的投影能带结构图和相应的态密度图

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

图12. AlAs、InSe单层及AlAs/InSe异质结的光学吸收系数及太阳能谱图

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

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