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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

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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

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

Xiong Xiang-Jie, Zhong Fang, Zhang Zi-Wen, Chen Fang, Luo Jing-Lan, Zhao Yu-Qing, Zhu Hui-Ping, Jiang Shao-Long
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  • 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.
    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.
      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.
      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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  • 图 1  (a) Cs3Bi2I9/InSe 和(b) Cs3Sb2I9/InSe 的原子结构俯视和侧视图, 其中ab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.

    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.

    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.

    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.

    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.

    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.

    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(Eb)、带隙(Gap)和晶格失配比(ε)

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

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

    表 2  300 K下的电子和空穴沿xy方向的有效质量m (m0)、DP常数E1 (eV)、二维弹性模量C2D (N/m)和载流子迁移速率μ2D (cm2·V–1·s–1)

    Table 2.  Effective masses m (m0), DP E1 (eV), 2D modulus of elasticity C2D (N/m) and carrier mobility μ2D (cm2·V–1·s–1) for electron and hole along and y directions at 300 K.

    Carrier typemxmyElxElyC2D_ xC2D_ yμ2D_ xμ2D_ y
    ElectronCs3Bi2I9/InSe0.220.238.628.62122.96122.96472.80425.55
    Cs3Sb2I9/InSe0.240.227.137.13125.76123.22619.99692.30
    HoleCs3Bi2I9/InSe1.160.976.436.43122.96122.9631.3944.32
    Cs3Sb2I9/InSe1.010.758.688.68125.76123.2223.0440.94
    下载: 导出CSV
  • [1]

    Xue M, Jiang F Y, Qin F, Li Z F, Tong J H, Xiong S X, Meng W, Zhou Y H 2014 ACS Appl. Mater. Interfaces 6 22628Google Scholar

    [2]

    Gu S, Lin R, Han Q, Gao Y, Tan H, Zhu J 2020 Adv. Mater. 32 1907392Google Scholar

    [3]

    Bernardi M, Palummo M, Grossman J C 2012 ACS Nano 6 10082Google Scholar

    [4]

    Zhang D B, Hu S, Liu X, Chen Y Z, Xia Y D, Wang H, Wang H Y, Ni Y X 2021 ACS Appl. Energy Mater. 1 357Google Scholar

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    Zhuang Q Y, Li J, He C Y, Yang T O, Zhang C X, Tang C, Zhong J X 2021 Nanoscale Adv. 3 3643Google Scholar

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    Lang Y F, Zou D F, Xu Y, Jiang S L, Zhao Y Q, Ang S Y 2024 Appl. Phys. Lett. 124 052903Google Scholar

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    Jeong J, Kim M J, Seo J D, Lu H Z, Ahlawat P, Mishra A, Yang Y G, Hope M A, Eickemeyer F T, Kim M, Yoon Y J, Choi I W, Darwich B P, Choi S J, Jo Y, Lee J H, Walker B, Zakeeruddin S M, Emsley L, Rothlisberger U, Hagfeldt A, Kim D S, Grätzel M, Kim J Y 2021 Nature 592 381Google Scholar

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    Chen L, Zhang L W, Chen Y S 2018 Acta Phys. Sin. 67 028801Google Scholar

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    Jiang Y, Xu T F, Du H Q, Rothmann M U, Yin Z W, Yuan Y, Xiang W C, Hu Z Y, Liang G J, Liu S Z, Nazeeruddin M K, Cheng Y N, Li W 2023 Joule 7 2905Google Scholar

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    [14]

    Yu Z L, Zhao Y Q, Wan Q, Liu B, Yang J L, Cai M Q 2020 J. Phys. Condens. Matter. 32 205504Google Scholar

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    [35]

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    Li Y, Wang J H, Shen G Z 2022 Adv. Sci. 9 2202123Google Scholar

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出版历程
  • 收稿日期:  2024-03-26
  • 修回日期:  2024-04-29
  • 上网日期:  2024-05-17
  • 刊出日期:  2024-07-05

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