钙钛矿CsPbX3(X=Cl, Br, I)与五环石墨烯范德瓦耳斯异质结的界面相互作用和光电性能的第一性原理研究

吴甜; 姚梦丽; 龙孟秋

doi:10.7498/aps.70.20201246

摘要

异质结工程是一种提高半导体材料光电性能的有效方法. 本文构建了全无机钙钛矿CsPbX₃(X=Cl, Br, I)和二维五环石墨烯penta-graphene (PG)的新型范德瓦耳斯(vdW)异质结, 利用第一性原理研究了CsPbX₃-PG异质结不同界面接触的稳定性, 进而计算了稳定性较好的Pb-X接触界面异质结的电子结构和光电性能. 研究结果表明, CsPbX₃-PG (X=Cl, Br, I)异质结具有II型能带排列特征, 能级差距由Cl向I逐渐缩小, 具有良好的光生载流子分离能力和电荷输运性质. 此外, 研究发现CsPbX₃-PG异质结能有效拓宽材料的光吸收谱范围, 并能显著提高其光吸收能力, 尤其是CsPbI₃具有最优的光吸收性能. 经理论估算, CsPbX₃-PG的光电功率转换效率(PCE)可高达21%. 这些结果表明, 全无机金属卤化物钙钛矿CsPbX₃-PG异质结可以有效地提高半导体材料的光电性能, 预期在光电转换器件中具有重要的应用潜力.

关键词:

Abstract

Heterostructure engineering is an effective strategy to improve the optoelectronic properties of semiconductor materials. We propose a van der Waals (vdW) heterostructure based on perovskite CsPbX₃ (X = Cl, Br, I) and two-dimensional penta-graphene (PG), and investigate the stabilities of two kinds of interface contacts (Pb-X and Cs-X) by first-principles calculations. And we also study the electronic structures and optoelectronic properties of CsPbX₃-PG heterostructures with stabler Pb-X interface. Our results show that all the CsPbX₃(X = Cl, Br, I)-PG heterostructures possess the type-II band arrangement, that the energy level gap is gradually narrowed from Cl to I, and that there are good photogenerated carrier separation ability and charge transport property. Moreover, the absorption spectrum of CsPbX₃-PG heterostructures can be broadened and the optical absorption ability is effectively improved. The power conversion efficiency (PCE) of CsPbX₃-PG can increase up to 21% given by theoretical estimation. These results indicate that the optoelectronic properties of the all-inorganic metal halide perovskite CsPbX₃-PG heterostructures can be effectively improved, which would become a potential candidate for high-performance photoelectric conversion devices.s.

Keywords:

作者及机构信息

1.
中南大学物理与电子学院, 长沙　410083

2.
中南大学先进材料超微结构与超快过程研究所, 长沙　410083

通信作者: 龙孟秋, mqlong@csu.edu.cn

基金项目: 国家自然科学基金(批准号: 21673296)和中南大学自由探索创新项目(批准号: 2020zzts371)资助的课题.

Authors and contacts

1.
School of Physics and Electronics, Central South University, Changsha 410083, China

2.
Institute of Super-microstructure and Ultrafast Process in Advanced Materials, Changsha 410083, China

Corresponding author: Long Meng-Qiu, mqlong@csu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 21673296) and the Central South University Free Exploration Innovation Project, China (Grant No. 2020zzts371).

文章全文 : translate this paragraph

参考文献

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[43]	Han B X, Zhang H 2019 Chin. Phys. B 28 067301 Google Scholar
[44]	Kang J, Li J, Li S S, Xia J B, Wang L W 2013 Nano Lett. 13 5485 Google Scholar
[45]	Peng Q, Wang Z, Sa B, Wu B, Sun Z 2016 Sci. Rep. 6 3199
[46]	Xia C, Xue B, Wang T, Peng Y, Jia Y 2015 Appl. Phys. Lett. 107 193107 Google Scholar
[47]	Butler K T, Frost J M, Walsh A 2015 Mater. Horiz. 2 228 Google Scholar
[48]	Ravi V K, Markad G B, Nag A 2016 ACS Energy Lett. 1 665 Google Scholar
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施引文献

图 1 三种CsPbX₃-PG异质结的顶部和侧面视图　(a), (b) CsPbCl₃-PG; (c), (d) CsPbBr₃-PG; (e), (f) CsPbI₃-PG

Fig. 1. Top and side views of the CsPbX₃-PG heterostructure: (a), (b) CsPbCl₃-PG; (c), (d) CsPbBr₃-PG; (e) (f) CsPbI₃-PG.

下载: 全尺寸图片幻灯片

图 2 分析动力学(AIMD)模拟, 能量和温度在300 K的相对于时间的波动　(a) CsPbCl₃-PG异质结; (b) CsPbBr₃-PG异质结; (c) CsPbI₃-PG异质结

Fig. 2. Energy and temperature fluctuation respect to time in AIMD simulation at 300 K: (a) CsPbCl₃-PG heterostructure; (b) CsPbBr₃-PG heterostructure; (c) CsPbI₃-PG heterostructure.

下载: 全尺寸图片幻灯片

图 3 (a) CsPbCl₃-PG, (b) CsPbBr₃-PG, (c) CsPbI₃-PG异质结的能带分解图, 红, 蓝线分别代表代CsPbX₃和PG单层的能带

Fig. 3. Electronic band structures of heterostructures: (a) CsPbCl₃-PG; (b) CsPbBr₃-PG; (c) CsPbI₃-PG. The red and blue lines represent the energy bands of CsPbX₃ slabs and PG monolayer, respectively.

下载: 全尺寸图片幻灯片

图 4 CsPbX₃-PG异质结的能级排列图　(a)—(c)接触前, (d)—(f) PBE计算的接触状态, (g)—(i) HSE + SOC验证的接触状态下VBM和CBM点能量本征值. 其中, 蓝色块表示PG单层和红色块分别表示CsPbX₃（X = Cl, Br, I）的能级

Fig. 4. The energy level alignment diagram of the CsPbX₃-PG heterostructures: (a)–(c) the pre-contact states, (d)–(f) PBE calculated contact states and (g)–(i) HSE + SOC validated the energy eigenvalues of VBM and CBM points in the contact states. The blue blocks represent the energy level of PG monolayer and the red blocks represent the energy level of CsPbX₃ slabs [X = Cl, Br, I (from left to right)].

下载: 全尺寸图片幻灯片

图 5 沿Z方向上的平面平均差分电荷密度　(a) CsPbCl₃-PG, (c) CsPbBr₃-PG, (e) CsPbI₃-PG异质结(红色区域为PG, 蓝色区域为CsPbX₃); 3D差分电荷密度 (b) CsPbCl₃-PG, (d) CsPbBr₃-PG, (f) CsPbI₃-PG异质结(黄色代表增益电子, 绿色代表损耗电子)

Fig. 5. The plane-averaged electron density difference along Z direction of (a) CsPbCl₃-PG, (c) CsPbBr₃-PG, (e) CsPbI₃-PG. 3D charge density difference of heterostructures: (b) CsPbCl₃-PG, (d) CsPbBr₃-PG, (f) CsPbI₃-PG. (Yellow represents gain electrons, and green represents lose electrons).

下载: 全尺寸图片幻灯片

图 6 光吸收谱　(a) CsPbCl₃-PG; (b) CsPbBr₃-PG; (c) CsPbI₃-PG异质结 (红线、蓝线和黑线分别代表CsPbX₃-PG (X=Cl, Br, I)异质结、CsPbX₃和PG单层的光吸收率 (X=Cl, Br, I)

Fig. 6. Light absorption capacity of (a) CsPbCl₃-PG, (b) CsPbBr₃-PG, (c) CsPbI₃-PG. The red, blue and black line represent the light absorption capacity of CsPbX₃-PG heterostructures, CsPbX₃ slabs and PG monolayer, respectively [X=Cl, Br, I (up-down)].

下载: 全尺寸图片幻灯片

图 7 CsPbX₃-PG(X=Cl, Br, I)异质结功率转换效率, 带隙和导带偏移的函数关系曲线. CsPbBr₃-PG, 红色圆形; CsPbI₃-PG: 红色三角形

Fig. 7. Power conversion efficiency contour plot as a function of the donor optical gap and conduction band offset ΔE_C. Red circle and triangle represent CsPbBr₃-PG and CsPbI₃-PG, respectively.

下载: 全尺寸图片幻灯片

表 1 CsPbX₃-PG异质结的晶格失配度和表面结合能

Table 1. Lattice mismatch ratio and surface binding energyof PbX and CsX interface in CsPbX₃-PG heterostructures.

X 晶格失配度/% 界面形成能/(meV·Å^–2)
PbX-PG CsX-PG

Cl 0.15 –1.92 12.42
Br 1.33 –6.02 0.54
I 3.46 –5.43 1.03

下载: 导出CSV

表 2 CsPbX₃-PG异质结接触前后带隙数据

Table 2. Calculated band gaps of PG monolayer, CsPbX₃ slabs and CsPbX₃-PG heterostructures in the pre-contact state (left) and contact state (right) by PBE functional.

X 接触前（单结构）接触态（异质结）
PG CsPbX₃ PG CsPbX₃ CsPbX₃-PG

Cl 2.21 2.21 2.21 2.62 1.30
Br 2.28 1.77 2.28 1.79 1.62
I 2.36 1.52 2.36 1.30 1.20

下载: 导出CSV

[1]	Liu B, Long M Q, Cai M Q, Ding L M, Yang J L 2019 Nano Energy 59 715 Google Scholar
[2]	Afsaria M, Boochanib A, Hantezadehaa M 2016 Optik 127 11433 Google Scholar
[3]	Kang Yo, Han S 2018 Phys. Rev. Appl. 10 044013 Google Scholar
[4]	Ball J M, Lee M M, Hey A, Snaith H J 2013 Energy Environ. Sci. 6 1739 Google Scholar
[5]	Yang W S, Noh J H, Jeon N J, Kim Y C, Ryu S, Seo J, Seok S Ⅱ 2015 Science 348 1234 Google Scholar
[6]	Sahli F, Werner J, Kamino B, Bräuninger M 2018 Nat. Mater. 17 820 Google Scholar
[7]	Yang Y, You J B 2017 Nature 544 155 Google Scholar
[8]	Rahman M Z, Edvinsson T 2019 Matter 1 562 Google Scholar
[9]	Diao X F, Tang Y L, Xie Q 2019 Chin. Phys. B 28 017802 Google Scholar
[10]	Feng X X, Liu B, Long M Q, Cai M Q, Peng Y Y, Yang J L 2020 J. Phys. Chem. Lett. 11 6266 Google Scholar
[11]	陆新荣, 赵颖, 刘建, 李承辉, 游效曾 2015 无机化学学报 31 1678 Google Scholar Lu X R, Zhao Y, Liu J, Li C H, You X Z 2015 Chin. J. Inorg. Chem. 31 1678 Google Scholar
[12]	李少华, 李海涛, 江亚晓, 涂丽敏, 李文标, 潘玲, 杨仕娥, 陈永生 2018 物理学报 67 158801 Google Scholar Li SH, Li HT, Jiang YX, Tu LM, Li WB, Pan L, Yang SE, ChenYS 2018 Acta Phys. Sin. 67 158801 Google Scholar
[13]	Swarnkar A, Marshall A R, Sanehira E M, Chernomordik B D, Moore D T, Christians J A, Chakrabarti T, Luther J M 2016 Science 354 92 Google Scholar
[14]	Wang Y, Dar M I, Ono L K, Zhang TY, Kan M, Li YW, Zhang LJ, Wang XT, Yang YG, Gao X Y, Qi Y B, Gratzel M, Zhao Y X 2019 Science 365 591 Google Scholar
[15]	Antonio D B 2020 Nanomaterials 10 579 Google Scholar
[16]	Novoselov K S, Mishchenko A, Carvalho A, Castro Neto A H 2016 Science 353 6298 Google Scholar
[17]	Wen Y, He P, YaoY Y, Zhang Y, Cheng R Q, Yin L, Li N N, Li J, Wang J J, Wang Z X, Liu C S, Fang X, Jiang C, Wei Z P, He J 2020 Adv. Mater. 32 1906874 Google Scholar
[18]	Yao M L, Wu T, Liu B, Li J L, Long M Q 2020 Phys. Lett. A 384 126614 Google Scholar
[19]	Liu X F, Luo Z J, Zhou X, Wei J M, Wang Y, Guo X, Lv B, Ding Z 2019 Chin. Phys. B 28 086105 Google Scholar
[20]	Sun J, Lee H W, Pasta M, Yuan H, Sun Q C, Wang G Q 2015 Nat. Nanotechnol. 10 980 Google Scholar
[21]	Hong X, Kim J, Shi S F, Zhang Y, Jin C, Sun Y, Tongay S, Wu J, Zhang Y, Wang F 2014 Nat. Nanotechnol. 9 682 Google Scholar
[22]	郭丽娟, 胡吉松, 马新国, 项炬 2019 物理学报 68 097101 Google Scholar Guo L J, Hu J S, Ma X G, Xiang J 2019 Acta Phys. Sin. 68 097101 Google Scholar
[23]	Chen B, Yu Z S, Liu K, Huang J S 2019 Joule 3 177 Google Scholar
[24]	Cao Y H, Li Y F, He J W, Qian C X, Zhang Q, Bai JT, Feng H J 2019 Adv. Mater. Interfaces 6 1901330 Google Scholar
[25]	Liu B, Long MQ, Cai MQ, Ding LM, Yang JL 2018 Appl. Phys. Lett. 112 043901
[26]	Cao Y H, Deng Z Y, Wang M Z, Bai J T, Wei S H, Feng H J 2018 J. Phys. Chem. C 122 17228 Google Scholar
[27]	Chao F, Xu X, Yang K, Jiang F, Wang S Y, Zhang Q L 2018 Adv. Mater. 30 1804707 Google Scholar
[28]	Hu J S, Ji G P, Ma X G, Huang C Y 2018 Appl. Surf. Sci. 440 35 Google Scholar
[29]	Cao Y H, Bai J T, Feng H J 2020 Chin.Phys. Lett. 37 107301 Google Scholar
[30]	Zhang S H, Zhou J, Wang Q, Chen X S, Kawazoe Y, Jena P 2015 Nat. Acad. Sci. 112 2372 Google Scholar
[31]	Bravo S, Correa J, Chico L, Pacheco M 2018 Sci.Rep. 8 11070 Google Scholar
[32]	Wang Z, Dong F, Shen B, Zhang R J, Zheng Y X, Chen L Y, Wang S Y, Wang C Z, Ho K M, Fan Y J, Jin B Y, Su W S 2016 Carbon 101 77 Google Scholar
[33]	Wu T, Yao M Y, Li J L, Li M J, Long M Q 2020 Results Phys. 17 103103 Google Scholar
[34]	Xiao B, Li YC, Yu X F, Cheng J B 2016 ACS Appl. Mater. Interfaces 8 35342 Google Scholar
[35]	Wu X F, Varshney V, Lee J, Zhang T, Wohlwend J L, Roy A K, Luo T F 2016 Nano Lett. 16 3925 Google Scholar
[36]	陈天航, 潘风明, 肖扬, 袁佳仁, 刘进超, 曹浩 2018 原子与分子物理学报 35 613 Google Scholar Chen T H, Pan F M, Xiao Y, Yuan J R, Liu J C, Cao H 2018 J. At. Mol. Phys. 35 613 Google Scholar
[37]	Naseri M, Lin S, Jalilian J, Gu J, Chen Z 2018 Front. Phys. 13 138102 Google Scholar
[38]	Yuan H, Li Z, Yang J 2018 J. Mater. Chem. C 6 9055 Google Scholar
[39]	Yu J, Kuang X F, Gao Y J, Wang Y P, Chen K Q, Ding Z K, Liu J, Cong C X, He J, Liu Z W, Liu Y P 2020 Nano Lett. 20 1172 Google Scholar
[40]	Zhao LS, Wang Y, Chen C P, Liu L L, Yu H X, Zhang Y, Chen Y, Wang X C 2017 Phys. E 91 82 Google Scholar
[41]	Zhao H, Peng D D, He J, Li X M, Long M Q 2018 Chin. Phys. B 27 108504 Google Scholar
[42]	Pan C N, Long M Q, He J 2018 Chin. Phys. B 27 068101 Google Scholar
[43]	Han B X, Zhang H 2019 Chin. Phys. B 28 067301 Google Scholar
[44]	Kang J, Li J, Li S S, Xia J B, Wang L W 2013 Nano Lett. 13 5485 Google Scholar
[45]	Peng Q, Wang Z, Sa B, Wu B, Sun Z 2016 Sci. Rep. 6 3199
[46]	Xia C, Xue B, Wang T, Peng Y, Jia Y 2015 Appl. Phys. Lett. 107 193107 Google Scholar
[47]	Butler K T, Frost J M, Walsh A 2015 Mater. Horiz. 2 228 Google Scholar
[48]	Ravi V K, Markad G B, Nag A 2016 ACS Energy Lett. 1 665 Google Scholar
[49]	Du M H 2015 J. Phys. Chem. Lett. 6 1461 Google Scholar
[50]	Zhang M J, Pan J L, Zhou W Z 2019 J. Phys.: Condens. Matter 31 505302 Google Scholar
[51]	顾芳, 孙亚飞, 张加宏, 何鹏翔, 王丽阳 2018 原子与分子物理学报 35 853 Google Scholar Gu F, Sun Y F, Zhang J H, He P X, Wang L Y 2018 J. At. Mol. Phys. 35 853 Google Scholar
[52]	Scharber M C, Mühlbacher D, Koppe M, Denk P, Waldauf C, Heeger A J, Brabec C J 2006 Adv. Mater. 18 789 Google Scholar
[53]	Bernardi M, Palummo M, Grossman J C 2012 ACS Nano 6 10082 Google Scholar
[54]	Cheng K, Guo Y, Han H, Jiang X, Zhang J F, Rajeev A, Su Y, Zhao J J 2018 Appl. Phys. Lett. 112 143902 Google Scholar

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钙钛矿CsPbX₃(X=Cl, Br, I)与五环石墨烯范德瓦耳斯异质结的界面相互作用和光电性能的第一性原理研究