二维范德瓦耳斯异质结Cs3X2I9/InSe (X = Bi, Sb)的光电性能

熊祥杰; 钟防; 张资文; 陈芳; 罗婧澜; 赵宇清; 朱慧平; 蒋绍龙

doi:10.7498/aps.73.20240434

摘要

设计二维半导体范德瓦耳斯异质结是一种实现多功能微电子器件的有效策略. 本文构筑了二维钙钛矿Cs₃X₂I₉ (X = Bi, Sb)和铟锡InSe的范德瓦耳斯异质结Cs₃X₂I₉/InSe. 基于密度泛函理论的第一性原理方法, 计算了其几何、电子结构、光学性质. 研究表明, 二维Cs₃Bi₂I₉/InSe和Cs₃Sb₂I₉/InSe异质结为II型能带排列, 且带隙分别为1.61 eV和1.19 eV, 可见光和紫外光范围内具有较高的吸收系数. 基于形变势理论和类氢原子模型的计算, 二维Cs₃X₂I₉/InSe异质结显示了较高的电子迁移速率和激子结合能. 基于II型排列的能带结构和肖克利-奎伊瑟极限(Shockley-Queisser limit), 对比研究了光电转换效率. 此外, 进一步探究了双轴应变对二维异质结Cs₃X₂I₉/InSe光电特性的调控及其规律. 上述研究为未来设计高效的二维范德瓦耳斯光电子器件提供了理论依据.

关键词:

Abstract

Two-dimensional semiconductor heterostructures have excellent physical properties such as high light absorption coefficients, large diffusion lengths, high carrier mobility rates, and tunable energy band structures, which have great potential in the field of optoelectronic devices. Therefore, designing two-dimensional (2D) semiconductor van der Waals heterostructures is an effective strategy for realizing multifunctional microelectronic devices. In this work, the 2D van der Waals heterostructure Cs₃X₂I₉/InSe of non-lead Perovskite Cs₃X₂I₉ and indium-tin InSe is constructed to avoid the toxicity and stability problems of lead-based Perovskites. The geometry, electronic structure, and optical properties are calculated based on the first-principles approach of density-functional theory. It is shown that the 2D Cs₃Bi₂I₉/InSe and Cs₃Sb₂I₉/InSe heterostructures are of type-II energy band arrangement and have band gaps of 1.61 eV and 1.19 eV, respectively, with high absorption coefficients in the visible range and UV range reaching to 5×10⁵ cm^–1. The calculation results from the deformation potential theory and the hydrogen-like atom model show that the 2D Cs₃X₂I₉/InSe heterostructure has a high exciton binding energy (~0.7 eV) and electron mobility rate (~700 cm²/(V·s)). The higher light absorption coefficient, carrier mobility, and exciton energy make the 2D Cs₃X₂I₉/InSe heterostructures suitable for photoluminescent devices. However, the energy band structure based on the Shockley-Queisser limit and type-II arrangement shows that the intrinsic photoelectric conversion efficiency (PCE) of the 2D Cs₃X₂I₉/InSe heterostructure is only about 1.4%, which is not suitable for photovoltaic solar energy. In addition, the modulation and its effect of biaxial strain on the photovoltaic properties of 2D Cs₃X₂I₉/InSe heterostructures are further investigated. The results show that biaxial strain can improve the visible absorption coefficient of 2D Cs₃X₂I₉/InSe heterostructure, but cannot effectively improve its energy band structure, and the PCE only increases to 3.3% at –5% biaxial strain. The above study provides a theoretical basis for designing efficient 2D van der Waals optoelectronic devices in future.

Keywords:

作者及机构信息

1.
湖南科技大学物理与电子科学学院, 智能传感器与新型传感器材料湖南省重点实验室, 湘潭　411201

2.
格拉斯哥大学亚当史密斯学院, 格拉斯哥　G128QQ

3.
中国科学院微电子研究所, 硅器件技术重点实验室, 北京　100029

4.
粤港澳大湾区(广东)量子科学中心, 深圳　518045

通信作者: 赵宇清, yqzhao@hnu.edu.cn ; 朱慧平, zhuhuiping@ime.ac.cn ; 蒋绍龙, jiangshaolong@quantumsc.cn

基金项目: 国家自然科学基金(批准号: 12204166)、湖南省自然科学基金(批准号: 2024JJ5132)、国家重点研发项目(批准号: 2023YFB3611700)和湖南科技大学科研启动基金(批准号: E51996)资助的课题.

Authors and contacts

1.
Hunan Provincial Key Laboratory of Intelligent Sensors and New Sensor Materials, School of Physics and Electronics Science, Hunan University of Science and Technology, Xiangtan 411201, China

2.
Adam Smith School, University of Glasgow, Glasgow G128QQ, UK

3.
Key Laboratory of Science and Technology on Silicon Devices, Institute of Microelectronics, Chinese Academy of Sciences, Beijing 100029, China

4.
Quantum Science Center of Guangdong-Hong Kong-Macao Greater Bay Area (Guangdong), Shenzhen 518045, China

Corresponding author: Zhao Yu-Qing, yqzhao@hnu.edu.cn ; Zhu Hui-Ping, zhuhuiping@ime.ac.cn ; Jiang Shao-Long, jiangshaolong@quantumsc.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 12204166), the Natural Science Foundation of Hunan Province, China (Grant No. 2024JJ5132), the National Key Research and Development Program of China (Grant No. 2023YFB3611700), and the Initial Scientific Research Fund of Hunan University of Science and Technology, China (Grant No. E51996).

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补充材料

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参考文献

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施引文献

图 1 (a) Cs₃Bi₂I₉/InSe 和(b) Cs₃Sb₂I₉/InSe 的原子结构俯视和侧视图, 其中a和b为晶格矢量, d为 Cs₃X₂I₉层和 InSe 层之间的层间距离

Fig. 1. Top and side views of the atomic structures for the (a) Cs₃Bi₂I₉/InSe heterostructure, and (b) Cs₃Sb₂I₉/InSe heterostructure, where a and b are the lattice vectors and d is the interlayer distance between the Cs₃X₂I₉ and InSe layers.

下载: 全尺寸图片幻灯片

图 2 (a) Cs₃Bi₂I₉, (b) Cs₃Sb₂I₉和(c) InSe单体结构的HSE06能带结构

Fig. 2. Band structures of monolayer (a) Cs₃Bi₂I₉, (b) Cs₃Sb₂I₉ and (c) InSe.

下载: 全尺寸图片幻灯片

图 3 (a) Cs₃Bi₂I₉/InSe和(b) Cs₃Sb₂I₉/InSe异质结的能带结构; (c) Cs₃X₂I₉/InSe异质结的载流子迁移机制, 其中红色和蓝色分别代表InSe和Cs₃X₂I₉的电子轨道贡献

Fig. 3. Band structures of (a) Cs₃Bi₂I₉/InSe heterostructure and (b) Cs₃Sb₂I₉/InSe heterostructure; (c) carrier migration mechanisms in Cs₃X₂I₉/InSe heterostructures, the red and blue lines represent the electronic orbital contributions for InSe and Cs₃X₂I₉, respectively.

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图 4 (a) 二维Cs₃Bi₂I₉/InSe和 (b) Cs₃Sb₂I₉/InSe异质结及其各自层在可见光谱中的光吸收系数

Fig. 4. Optical absorption coefficients of (a) 2D Cs₃Bi₂I₉/InSe heterostructure and (b) Cs₃Sb₂I₉/InSe heterostructure and their respective layers in the visible spectrum.

下载: 全尺寸图片幻灯片

图 5 基于双轴应变的(a) Cs₃Bi₂I₉/InSe和(b) Cs₃Sb₂I₉/InSe vdWHs带边能量

Fig. 5. Biaxial strain-based (a) Cs₃Bi₂I₉/InSe and (b) Cs₃Sb₂I₉/InSe vdWHs band edge energy.

下载: 全尺寸图片幻灯片

图 6 双轴应变对 (a) Cs₃Bi₂I₉/InSe和(b) Cs₃Sb₂I₉/InSe vdWHs光吸收系数的调控; (c) Cs₃X₂I₉/InSe结构PCE图

Fig. 6. Biaxial strain on optical absorption coefficients of (a) Cs₃Bi₂I₉/InSe and (b) Cs₃Sb₂I₉/InSe vdWHs; (c) PCE map of intrinsic Cs₃X₂I₉/InSe.

下载: 全尺寸图片幻灯片

表 1 二维 Cs₃X₂I₉/InSe异质结的晶格常数(a, b)、层间距离(d)、激子结合能(E_b)、带隙(Gap)和晶格失配比(ε)

Table 1. Lattice constants (a, b), interlayer distances (d), exciton binding energy (E_b), band gap (Gap) and lattice mismatch ratio (ε) of 2D Cs₃X₂I₉/InSe heterostructures.

Heterostructure	Lattice/Å	d/Å	E_b/eV	Gap/eV	ε/%
Cs₃Bi₂I₉/InSe	a = 8.32	3.71	0.79	1.61	1.89
Cs₃Bi₂I₉/InSe	b = 8.32	3.71	0.79	1.61	1.89
Cs₃Sb₂I₉/InSe	a = 8.30	3.77	0.73	1.19	1.61
Cs₃Sb₂I₉/InSe	b = 8.30	3.77	0.73	1.19	1.61

下载: 导出CSV

表 2 300 K下的电子和空穴沿x和y方向的有效质量m (m₀)、DP常数E₁ (eV)、二维弹性模量C_2D (N/m)和载流子迁移速率μ_2D (cm²·V^–1·s^–1)

Table 2. Effective masses m (m₀), DP E₁ (eV), 2D modulus of elasticity C_2D (N/m) and carrier mobility μ_2D (cm²·V^–1·s^–1) for electron and hole along and y directions at 300 K.

Carrier type		m_x	m_y	E_lx	E_ly	C_{2D_ x}	C_{2D_ y}	μ_{2D_ x}	μ_{2D_ y}
Electron	Cs₃Bi₂I₉/InSe	0.22	0.23	8.62	8.62	122.96	122.96	472.80	425.55
Electron	Cs₃Sb₂I₉/InSe	0.24	0.22	7.13	7.13	125.76	123.22	619.99	692.30
Hole	Cs₃Bi₂I₉/InSe	1.16	0.97	6.43	6.43	122.96	122.96	31.39	44.32
Hole	Cs₃Sb₂I₉/InSe	1.01	0.75	8.68	8.68	125.76	123.22	23.04	40.94

下载: 导出CSV

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二维范德瓦耳斯异质结Cs₃X₂I₉/InSe (X = Bi, Sb)的光电性能

Photovoltaic properties of two-dimensional van der Waals heterostructure Cs₃X₂I₉/InSe (X = Bi, Sb)

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通信作者: 赵宇清, yqzhao@hnu.edu.cn ; 朱慧平, zhuhuiping@ime.ac.cn ; 蒋绍龙, jiangshaolong@quantumsc.cn

Authors and contacts

Corresponding author: Zhao Yu-Qing, yqzhao@hnu.edu.cn ; Zhu Hui-Ping, zhuhuiping@ime.ac.cn ; Jiang Shao-Long, jiangshaolong@quantumsc.cn

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