A first-principles study on environmental stability and optoelectronic properties of bismuth oxychloride/ cesium lead chloride van der Waals heterojunctions

Yao Yi-Zhou; Cao Dan; Yan Jie; Liu Xue-Yin; Wang Jian-Feng; Jiang Zhou-Ting; Shu Hai-Bo

doi:10.7498/aps.71.20220544

Abstract

All-inorganic metal halide perovskites represented by cesium lead chloride have become important candidates for the development of high-performance photovoltaic and optoelectronic devices due to their excellent optoelectronic properties and defect tolerance. However, poor structural stability has become a bottleneck for its commercial applications. In this work, we propose to integrate thin layers of bismuth oxychloride (BiOCl) on the surface of cesium lead chloride perovskite (CsPbCl₃) to form a van der Waals heterojunction. And we systematically study the environmental stability of BiOCl/CsPbCl₃ van der Waals heterojunction and the influence of interfacial effects on its optoelectronic properties by combining first-principles calculations and ab initio molecular dynamics simulations. The calculated results show that the van der Waals integrated BiOCl on the surface of CsPbCl₃ can greatly improve its environmental stability, which is due to the highly stable BiOCl layer isolating the reaction of water and oxygen molecules with the perovskite lattice. Moreover, the two BiOCl/CsPbCl₃ van der Waals heterojunctions show a type-II band structure, which conduces to promoting the carrier separation. At the same time, the two heterojunctions have small effective carrier mass, which well preserves the excellent carrier transport properties of CsPbCl₃ and BiOCl. However, CsCl-terminated heterojunctions exhibit larger band orders than PbCl₂-terminated heterojunctions, which can lead to higher open-circuit voltages and lower dark currents in CsCl-terminated heterojunctions. Owing to the different band gaps of BiOCl and CsPbCl₃, the heterojunctions show high optical absorption coefficients in the visible-to-ultraviolet region. This work provides a new idea and theoretical basis for improving the structural stability of CsPbCl₃ perovskite materials and their applications in high-performance optoelectronic devices.

Keywords:

Authors and contacts

1.
College of Science, China Jiliang University, Hangzhou 310018, China
2.
College of Optics and Electronic Technology, China Jiliang University, Hangzhou 310018, China

Corresponding author: Cao Dan, caodan@cjlu.edu.cn

Funds: Project supported by the Natural Science Foundation of the Zhejiang province, China (Grant Nos. LY22A040002, LY19A040006) and the National Natural Science Foundation of China (Grant Nos. 61775201, 21873087).

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References

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[26]	Zhang K, Liang J, Wang S, Liu J, Ren K, Zheng X, Luo H, Peng Y, Zou X, Bo X, Li J, Yu X 2012 Cryst. Growth Des. 12 793 Google Scholar
[27]	Liu X, Su Y, Zhao Q, Du C, Liu Z 2016 Sci. Rep. 6 28689 Google Scholar
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[29]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
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[33]	Wang N, Cao D, Wang J, Liang P, Chen X, Shu H 2017 J. Mater. Chem. C 5 9687 Google Scholar
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Cited By

图 1 BiOCl/CsPbCl₃异质结构建过程　(a) CsCl终端CsPbCl₃, (b) BiOCl和(c) PbCl₂终端CsPbCl₃结构俯视图(蓝框为初始晶胞, 黄框为构建异质结所选晶格大小, CsPbCl₃材料黄蓝框相重合); (d) CsCl和(e) PbCl₂终端的异质结构型

Figure 1. The construction process of the BiOCl/CsPbCl₃ heterostructure: The top views of (a) CsCl-terminated, (b) BiOCl and (c) PbCl₂-terminated of CsPbCl₃ structure (the blue box is the initial unit cell, and the yellow box is the lattice selected for the construction of the heterojunction; (d) CsCl-terminated and (e)PbCl₂-terminated heterojunction structures.

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图 2 (a)表面覆盖了水氧分子层的2L-CsPbCl₃结构以及BiOCl/CsPbCl₃异质结在AIMD模拟中的能量随模拟时间的变化曲线图(上方曲线为2L-CsPbCl₃结构, 下方为HIT-CsCl异质结); (b) 2L-CsPbCl₃和(c)BiOCl/CsPbCl₃异质结在温度为300 K下, AIMD轨迹在时间为0, 2, 4和6 ps时的快照

Figure 2. The total energies of (a) 2L-CsPbCl₃ and (b) BiOCl/CsPbCl₃ as a function of AIMD simulation time; (b), (c) the snapshots of AIMD trajectories for PNMA-3 and DPA-3 at the simulation time of 0, 2, 4 and 6 ps.

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图 3 异质结带阶类型预测图　(a) CsCl终端CsPbCl₃, (b) BiOCl与(c)PbCl₂终端CsPbCl₃的能带、态密度以及电荷密度等值面(CDI)分布图; (d)三种结构带边相对真空能级的位置与分子构型图; (e)五种带阶类型示意图

Figure 3. Heterogeneous band alignment type predictive diagram: Energy band, density of states and charge density isosurface (CDI) distributions of (a) CsCl-terminated CsPbCl₃, (b) BiOCl and (c) PbCl₂-terminated CsPbCl₃; (d) position comparison diagram of three structural strip positions relative vacuum level, wherein the illustrations are a molecular configuration diagram of three structures; (e) tive lead types that can be formed by constructing heterojunction.

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图 4 BiOCl/CsPbCl₃异质结的电子性质　(a)II型带阶类型的载流子输运示意图; (b)载流子有效质量柱状图; (c) CsCl终端与(d)PbCl₂终端异质结的投影能带图、组分之间带边差异、态密度图以及CDI分布图

Figure 4. Electronic properties of BiOCl/CsPbCl₃ heterojunctions: (a) Schematic diagram of carrier transport of type II band-order type; (b) effective carrier mass; (c) CsCl-terminated and (d) PbCl₂-terminated heterojunctions Projected energy band diagrams, band edge differences between components, density of states diagrams, and CDI distribution diagrams.

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图 5 BiOCl/CsPbCl₃异质结及其原料的光吸收图　(a)异质结器件沿面内 (ω_//) 和面外 (ω_⊥) 方向的光照射示意图; 不同终端异质结及其原料沿(b)面内(α_//)和(c)面外(α_⊥)方向的光吸收光谱(虚线范围对应于波长范围为390—780 nm的可见光区域)

Figure 5. Optical absorption diagram of BiOCl/CsPbCl₃ heterojunction and its components: (a) Schematic illustration of light illumination in the in-plane (ω_//) and out-of-plane (ω_⊥) directions of the heterojunction device; optical absorption spectra of different terminated heterojunctions and their components along (b) in-plane (α_//) and (c) out-of-plane (α_⊥) directions (the dotted line range corresponds to the visible region of wavelengths from 390 to 780 nm).

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图 A1 8种异质结构型图 (a)—(d)CsCl终端CsPbCl₃与BiOCl构建的4种异质结, 原子对齐位置如红线所标注; (e)—(h) PbCl₂终端CsPbCl₃与BiOCl构建的4种异质结, 原子对齐位置与CsCl终端相同

Figure A1. Figures of 8 types of heterostructures: (a)–(d) Four types of heterojunctions constructed by CsCl-terminated CsPbCl₃ and BiOCl, and the atomic alignment positions are marked by red lines; (e)–(h) four types of heterojunctions constructed by PbCl₂-terminated CsPbCl₃ and BiOCl, with atoms aligned The position is the same as the CsCl terminal.

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Figure B1. BiOCl/CsPbCl₃ perovskite heterojunctions with type II band alignment shows excellent environmental stability and optoelectronic properties.

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表 A1 不同终端的8种BiOCl/CsPbCl₃异质结构型的能量和层间距

Table A1. Energy comparison and layer spacing of eight BiOCl/CsPbCl₃ heterojunctions types with different terminations.

Structures	Method		Energy/eV	Layer Spacing/ Å
HIT-CsCl	PBE	S1	–134.47	3.26
		S2	–134.46	3.68
		S3	–134.43	3.41
		S4	–134.41	3.44
HIT-PbCl₂		S1	–138.55	3.35
		S2	–138.57	3.28
		S3	–138.54	3.28
		S4	–138.54	3.29

DownLoad: CSV

表 B1 1 L-BiOCl、两种终端4 L-CsPbCl₃和两种终端HIT的总原子数 (N_tot)、异质结层间距、优化后的晶格参数 (a, b和c)、带隙(E_g)、形成能 (E_f)和载流子有效质量(m^*)

Table B1. 1 L-BiOCl, 4 L-CsPbCl₃ with two terminations, and HIT with two termination_s: total atomic number (N_tot), heterojunction interlayer spacing, optimized lattice parameters (a, b and c), band gap (E_g), formation energy (E_f) and carrier effective mass (m^*).

	N_tot	Layer spacing /Å	Lattice constant /Å			E_g/eV	E_f/eV	m^*
	N_tot	Layer spacing /Å	a	b	c	E_g/eV	E_f/eV	m_e	m_h
1L-BiOCl	12		5.73	5.73	42.96	3.48		0.38	1.71
4L-CsPbCl₃-CsCl	22		5.72	5.72	42.86	3.00		0.21	0.22
4L-CsPbCl₃-PbCl₂	23		5.72	5.72	42.86	3.02		0.30	0.22
HIT-CsCl	22	3.17	5.70	5.71	42.77	1.51	8.6×10^–3	0.44	0.22
HIT-PbCl₂	23	3.35	5.71	5.71	42.78	1.60	8.9×10^–3	0.34	0.23

DownLoad: CSV

[1]	姚鑫, 丁艳丽, 张晓丹, 赵颖 2015 物理学报 64 038805 Google Scholar Yao X, Ding Y L, Zhang X D, Zhao Y 2015 Acta Phys. Sin. 64 038805 Google Scholar
[2]	Jeong J, Kim M, Seo J, Lu H, Ahlawat P, Mishra A, Yang Y, 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, Gratzel M, Kim J Y 2021 Nature 592 381 Google Scholar
[3]	Valverde-Chávez D A, Ponseca C S, Stoumpos C C, Yartsev A, Kanatzidis M G, Sundström V, Cooke D G 2015 Energy Environ. Sci. 8 3700 Google Scholar
[4]	Wang Y P, Gong C, Rao G, Hu K, Wang X, Yan C, Dai L, Wu C, Xiong J 2018 Adv. Opt. Mater. 6 1701302 Google Scholar
[5]	Conings B, Drijkoningen J, Gauquelin N, Babayigit A, D'Haen J, D’Olieslaeger L, Ethirajan A, Verbeeck J, Manca J, Mosconi E, Angelis F D, Boyen H G 2015 Adv. Energy Mater. 5 1500477 Google Scholar
[6]	Bai F, Qi J, Li F, Fang Y, Han W, Wu H, Zhang Y 2018 Adv. Mater. Interfaces 5 1701275 Google Scholar
[7]	Ouedraogo N A N, Chen Y, Xiao Y Y, Meng Q, Han C B, Yan H, Zhang Y 2020 Nano Energy 67 104249 Google Scholar
[8]	Yang J, Zhang Q, Xu J, Liu H, Qin R, Zhai H, Chen S, Yuan M 2019 Nanomaterials 9 1666 Google Scholar
[9]	Liu C, Li W, Li H, Wang H, Zhang C, Yang Y, Gao X, Xue Q, Yip H L, Fan J, Schropp R E I, Mai Y 2019 Adv. Energy Mater. 9 1803572 Google Scholar
[10]	Liu X, Wang X, Zhang T, Miao Y, Qin Z, Chen Y, Zhao Y 2021 Angew Chem. Int Ed. 60 12351 Google Scholar
[11]	Wu L, Chen K, Huang W, Lin Z, Zhao J, Jiang X, Ge Y, Zhang F, Xiao Q, Guo Z, Xiang Y, Li J, Bao Q, Zhang H 2018 Adv. Opt. Mater. 6 1800400 Google Scholar
[12]	Lee J W, Dai Z, Han T H, Choi C, Chang S Y, Lee S J, De Marco N, Zhao H, Sun P, Huang Y, Yang Y 2018 Nat. Commun. 9 3021 Google Scholar
[13]	刘晓敏, 李亦回, 王兴涛, 赵一新 2019 物理学报 68 158805 Google Scholar Liu X M, Li Y H, Wang X T, Zhao Y X 2019 Acta Phys. Sin. 68 158805 Google Scholar
[14]	Chen P, Bai Y, Wang S, Lyu M, Yun J H, Wang L 2018 Adv. Funct. Mater. 28 1706923 Google Scholar
[15]	Schlipf J, Hu Y, Pratap S, Bießmann L, Hohn N, Porcar L, Bein T, Docampo P, Müller B P 2019 ACS Appl. Energy Mater. 2 1011 Google Scholar
[16]	Zhang T, Long M, Qin M, Lu X, Chen S, Xie F, Gong L, Chen J, Chu M, Miao Q, Chen Z, Xu W, Liu P, Xie W, Xu J B 2018 Joule 2 2706 Google Scholar
[17]	Lin D, Zhang T, Wang J, Long M, Xie F, Chen J, Wu B, Shi T, Yan K, Xie W, Liu P, Xu J 2019 Nano Energy 59 619 Google Scholar
[18]	Loi H L, Cao J, Guo X, Liu C K, Wang N, Song J, Tang G, Zhu Y, Yan F 2020 Adv. Sci. 7 2000776 Google Scholar
[19]	王其, 延玲玲, 陈兵兵, 李仁杰, 王三龙, 王鹏阳, 黄茜, 许盛之, 侯国付, 陈新亮, 李跃龙, 丁毅, 张德坤, 王广才, 赵颖, 张晓丹 2021 物理学报 70 057802 Google Scholar Wang Q, Yan L L, Chen B B, Li R J, Wang S L, Wang P Y, Huang Q, Xu S Z, Hou G F, Chen X L, Li Y L, Ding Y, Zhang D K, Wang G C, Zhao Y, Zhang X D 2021 Acta Phys. Sin. 70 057802 Google Scholar
[20]	He J, Su J, Lin Z, Zhang S, Qin Y, Zhang J, Chang J, Hao Y 2019 J. Phys. Chem. C 123 7158 Google Scholar
[21]	Liu Z, Chang J, Lin Z, Zhou L, Yang Z, Chen D, Zhang C, Liu S F, Hao Y 2018 Adv. Energy Mater. 8 1703432 Google Scholar
[22]	Zhang H, Liu L, Zhou Z 2012 RSC Adv. 2 9224 Google Scholar
[23]	Gnayem H, Sasson Y 2013 ACS Catalysis 3 186 Google Scholar
[24]	Zhang X, Ai Z, Jia F, Zhang L J 2008 J. Phys. Chem. C 112 747 Google Scholar
[25]	Ye L, Zan L, Tian L, Peng T, Zhang J 2011 Chem. Commun. 47 6951 Google Scholar
[26]	Zhang K, Liang J, Wang S, Liu J, Ren K, Zheng X, Luo H, Peng Y, Zou X, Bo X, Li J, Yu X 2012 Cryst. Growth Des. 12 793 Google Scholar
[27]	Liu X, Su Y, Zhao Q, Du C, Liu Z 2016 Sci. Rep. 6 28689 Google Scholar
[28]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[29]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[30]	Blochl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[31]	Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045 Google Scholar
[32]	Krukau A V, Vydrov O A, Izmaylov A F, Scuseria G E 2006 J. Chem. Phys. 125 224106 Google Scholar
[33]	Wang N, Cao D, Wang J, Liang P, Chen X, Shu H 2017 J. Mater. Chem. C 5 9687 Google Scholar
[34]	Boyd C C, Cheacharoen R, Leijtens T, McGehee M D 2019 Chem. Rev. 119 3418 Google Scholar
[35]	Berhe T A, Su W N, Chen C H, Pan C J, Cheng J H, Chen H M, Tsai M C, Chen L Y, Dubale A A, Hwang B J 2016 Energy Environ. Sci. 9 323 Google Scholar
[36]	Lu Z H, Lockwood D J, Baribeau J M 1995 Nature 378 258 Google Scholar
[37]	Murtaza G, Ahmad I 2011 Physica B 406 3222 Google Scholar
[38]	Zheng B, Ma C, Li D, Lan J, Zhang Z, Sun X, Zheng W, Yang T, Zhu C, Ouyang G, Xu G, Zhu X, Wang X, Pan A 2018 J. Am. Chem. Soc. 140 11193 Google Scholar
[39]	Duan X, Wang C, Shaw J C, Cheng R, Chen Y, Li H, Wu X, Tang Y, Zhang Q, Pan A, Jiang J, Yu R, Huang Y, Duan X 2014 Nat. Nanotechnol. 9 1024 Google Scholar
[40]	Zheng B, Ma C, Li D, Lan J, Zhang Z, Sun X, Zheng W, Yang T, Zhu C, Ouyang G, Xu G, Zhu X, Wang X, Pan A 2018 JACS 140 11193
[41]	Roy T, Tosun M, Hettick M, Ahn G H, Hu C, Javey A 2016 Appl. Phys. Lett. 108 083111 Google Scholar
[42]	Liao C S, Yu Z L, He P B, Zhao Y Q, Liu B, Cai M Q 2020 J. Power Sources 478 229078 Google Scholar

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Vol. 71, Issue 19 - 2022-10-05

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