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

doi:10.7498/aps.73.20240434

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:

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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References

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Cited By

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

Figure 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.

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

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

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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

Figure 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

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

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

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

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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

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

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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

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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

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[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 22628 Google Scholar
[2]	Gu S, Lin R, Han Q, Gao Y, Tan H, Zhu J 2020 Adv. Mater. 32 1907392 Google Scholar
[3]	Bernardi M, Palummo M, Grossman J C 2012 ACS Nano 6 10082 Google 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. 1 357 Google Scholar
[5]	Zhuang Q Y, Li J, He C Y, Yang T O, Zhang C X, Tang C, Zhong J X 2021 Nanoscale Adv. 3 3643 Google Scholar
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[7]	Lang Y F, Zou D F, Xu Y, Jiang S L, Zhao Y Q, Ang S Y 2024 Appl. Phys. Lett. 124 052903 Google Scholar
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[9]	陈亮, 张利伟, 陈永升 2018 物理学报 67 028801 Google Scholar Chen L, Zhang L W, Chen Y S 2018 Acta Phys. Sin. 67 028801 Google Scholar
[10]	张钰, 周欢萍 2019 物理学报 68 158804 Google Scholar Zhang Y, Zhou H P 2019 Acta Phys. Sin. 68 158804 Google Scholar
[11]	Sun J C, Wu J, Tong X, Lin F, Wang Y A, Wang Z M 2018 Adv. Sci. 5 1700780 Google Scholar
[12]	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 2905 Google Scholar
[13]	Tailor N K, Satapathi S 2020 ACS Appl. Energy Mater. 3 11732 Google Scholar
[14]	Yu Z L, Zhao Y Q, Wan Q, Liu B, Yang J L, Cai M Q 2020 J. Phys. Condens. Matter. 32 205504 Google Scholar
[15]	Zhang Z W, Liu Z S, Zhang J J, Sun B N, Zou D F, Nie G Z, Chen M Y, Zhao Y Q, Jiang S L 2023 Phys. Chem. Chem. Phys. 25 9548 Google Scholar
[16]	Liao C S, Ding Y F, Zhao Y Q, Cai Q M 2021 Appl. Phys. Lett. 1 November 119 182903 Google Scholar
[17]	Chen X K, Zhang E M, Wu D, Chen K Q 2023 Phys. Rev. Applied 19 044052 Google Scholar
[18]	Chen X K, Hu X Y, Jia P, Xie Z X, Liu J 2021 Int. J. Mech. Sci. 206 106576 Google Scholar
[19]	Chen X K, Zhang Y, Luo Q Q, Chen X, Jia P, Zhuo W X 2023 Phys. Rev. B 108 235420 Google Scholar
[20]	Sun B, Ding Y F, He P B, Zhao Y Q, Cai M Q 2021 Phys. Rev. Applied 16 044003 Google Scholar
[21]	Arfin H, Kshirsagar A S, Kaur J, Mondal B, Xia Z G, Chakraborty S, Nag A 2020 Chem. Mater 32 10267 Google Scholar
[22]	Attique S, Ali N, Ali S, Khatoon R, Li N, Khesro A, Rauf S, Yang S K, Wu H Z 2020 Adv. Sci. 7 1903143 Google Scholar
[23]	Zeng M Y, Zhao Y Q, Cai M Q 2021 Phys. Rev. Appl. 16 054019 Google Scholar
[24]	Li J, Guo X Y, Hu X M, Wang W, Tai Y Y, Xie M, Zhi L, Zhang S L, Zeng H B 2023 Appl. Surf. Sci. 618 156626 Google Scholar
[25]	Jin Z X, Zhang Z, Xiu J W, Song H S, Gatti T, He Z B 2020 J. Mater. Chem. A 8 16166 Google Scholar
[26]	Li L J, Ye G, Luo T Y, Chen X Y, Zhang G J, Wu H, Yang L, Zhang W F, Chang H X 2022 J. Phys. Chem. C 126 3646 Google Scholar
[27]	Oh J M, Venters C C, Di C, Pinto A M, Wan L L, Younis I, Cai Z Q, Arai C, So B R, Duan1 J Q, Dreyfuss G 2020 Nat. Commun. 11 1 Google Scholar
[28]	Zhang J Y, Li A F, Li B H, Yang M M, Hao X, Wu L L, Zhao D W, Xia G P, Ren Z F, Tian W B, Yang D Y, Zhang J Q 2022 ACS Photonics 9 641 Google Scholar
[29]	Li A F, Yang M M, Tang P, Hao X, Wu L L, Tian W B, Yang D Y, Zhang J Q 2023 ACS Appl. Mater. Interfaces 15 23390 Google Scholar
[30]	Zhang H J, Xu Y D, Sun Q H, Dong J P, Lu Y F, Zhang B B, Jie W Q 2018 Cryst. Eng. Comm. 20 4935 Google Scholar
[31]	McCall K M, Liu Z F, Trimarchi G, Stoumpos C C, Lin W W, He Y H, Hadar I, Kanatzidis M G, Wessels B W 2018 ACS Photonics 5 3748 Google Scholar
[32]	Bresolin B M, Balayeva N O, Granone L I, Dillert R, Bahnemann D W, Sillanpaa M 2020 Sol. Energy Mater. Sol. C. 204 110214 Google Scholar
[33]	Adams K, Mallows J, Li T Y, Kampouris D, Thijssen J B J, Robertson N 2019 J. Phys. Energy 1 034001 Google Scholar
[34]	Cuhadar C, Kim S G, Yang J M, Seo J Y, Lee D, Park N G 2018 ACS Appl. Mater. Interfaces 10 29741 Google Scholar
[35]	Hussain A A 2020 ACS Appl. Mater. Interfaces 12 46317 Google Scholar
[36]	Tewari N, Shivarudraiah S B, Halpert J E 2021 Nano Lett. 21 5578 Google Scholar
[37]	Li Y, Wang J H, Shen G Z 2022 Adv. Sci. 9 2202123 Google Scholar
[38]	Yu Z L, Jia Y T, Lang L, Sun X X, Zou Z J, Li F, Zhao Y Q, Liu B, Li C, Liao G H 2023 J. Phys. : Condens. Matter 35 145501 Google Scholar
[39]	郭瑞, 魏星, 曹末云, 张妍, 杨云, 樊继斌, 刘剑, 田野, 赵泽坤, 段理 2022 化学学报 80 526 Google Scholar Guo R, Wei X, Cao M Y, Zhang Y, Yang Y, Fan J B, Liu J, Tian Y, Zhao Z K, Duan L 2022 Acta Chim. Sinica 80 526 Google Scholar
[40]	Yuan X J, Liu X J 2022 Phys. Chem. Chem. Phys. 24 17703 Google Scholar
[41]	Yuan X J, Tang S H, Qiu S, Liu X J 2023 J. Phys. Chem. C 127 1828 Google Scholar
[42]	Yu B B, Liao M, Yang J X, Chen W, Zhu Y D, Zhang X S, Duan T, Yao W T, Wei S H, He Z B 2019 J. Mater. Chem. A 7 8818 Google Scholar
[43]	Zhao Y Q, Liu Z S, Nie G Z, Zhu Z H, Chai Y F, Wang J N, Cai M Q, Jiang S L 2021 Appl. Phys. Lett. 118 173104 Google Scholar
[44]	Zhao Y Q, Xu Y, Zou D F, Wang J N, Xie G F, Liu B, Cai M Q, Jiang S L 2020 J. Phys. : Condens. Matter 32 195501 Google Scholar
[45]	Sun G, Kutri J, Rajczy P, Kertesz M, Hafner J, Kresse G 2003 J. Molecular Structure: Theochem. 624 37 Google Scholar
[46]	Perdew J P, Burke K, Wang Y 1996 Phys. Rev. B 54 16533 Google Scholar
[47]	Ernzerhof M, Perdew J P 1998 J. Chem. Phys. 109 3313 Google Scholar
[48]	Steinmann S N, Corminboeuf C 2011 J. Chem. Phys. 134 044117 Google Scholar
[49]	Xia C X, Du J, Huang X W, Xiao X B, Xiong W Q, Wang T X, Wei Z M, Jia Y, Shi J J, Li J B 2018 Phys. Rev. B 97 115416 Google Scholar
[50]	Gajdos G, Hummer K, Kresse G, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 045112 Google Scholar
[51]	Sun S S, Meng F C, Wang H Y, Wang H, Ni Y X 2018 J. Mater. Chem. A 6 11890 Google Scholar
[52]	Cai Y Q, Zhang G, Zhang Y W 2014 J. Am. Chem. Soc. 136 6269 Google Scholar
[53]	Dong S, Li Y C 2021 Phys. Rev. B 104 085133 Google Scholar
[54]	Zhong F, Nie G Z, Lang Y F, Zhang Z W, Li H L, Gan L F, Xu Y, Zhao Y Q 2023 Phys. Chem. Chem. Phys. 25 3175 Google Scholar
[55]	Choi J H, Cui P, Lan H P, Zhang Z Y 2015 Phys. Rev. Letters 115 066403 Google Scholar
[56]	江德生 2005 物理 34 521 Google Scholar Jiang D S 2005 Physics. 34 521 Google Scholar
[57]	Sun P P, Li Q S, Feng S, Li Z S 2016 Phys. Chem. Chem. Phys. 18 14408 Google Scholar
[58]	Zhou L J, Zhang Y F, Wu L M 2013 Nano Lett. 13 5431 Google Scholar
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Photovoltaic properties of two-dimensional van der Waals heterostructure Cs₃X₂I₉/InSe (X = Bi, Sb)

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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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