First principle calculations of interface interactions and photoelectric properties of perovskite CsPbX3 (X=Cl, Br, I) and penta-graphene van der Waals heterostructures

Wu Tian; Yao Meng-Li; Long Meng-Qiu

doi:10.7498/aps.70.20201246

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:

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).

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References

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[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
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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
[49]	Du M H 2015 J. Phys. Chem. Lett. 6 1461 Google Scholar
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Cited By

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

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

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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.

DownLoad: Full-Size Img PowerPoint

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

Figure 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)].

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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)

Figure 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).

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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)

Figure 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)].

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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

Figure 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.

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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

DownLoad: 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

DownLoad: 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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Vol. 70, Issue 5 - 2021-03-05

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First principle calculations of interface interactions and photoelectric properties of perovskite CsPbX₃ (X=Cl, Br, I) and penta-graphene van der Waals heterostructures