Barium as doping element tuning both toxicity and optoelectric properties of lead-based halide perovskites

Wang Xue-Ting; Fu Yu-Hao; Na Guang-Ren; Li Hong-Dong; Zhang Li-Jun

doi:10.7498/aps.68.20190596

Abstract

Organic-inorganic halide perovskites ABX₃ (A = CH₃NH₃, HC(NH₂)₂; B = Pb; X = Cl, Br, I) have recently attracted increasing attention due to their advanced optoelectronic properties. However, the poor stability and toxicity of organic lead halogen perovskites are still a major challenge for deploying the outdoor solar cells. Element substitution is a simple and effective strategy to solve these problems. For example, the substitution of the I ions with Cl and Br has been regarded as a reliable method to improve the device stability. A-site engineering, i.e., replacing organic ions with inorganic cations (such as Cs⁺, Rb⁺), has also been reported. The B-site alloying approach has been demonstrated with Zn, Sr, Sn, etc. Inorganic halide perovskites can be synthesized by the low-cost solution spin-coating method and have similar optoelectronic properties and improved stability to their organic counterparts. Here in this paper, we report a comprehensive study of the alloyed perovskite CsPb_1–xBa_xX₃ (X = Cl, Br, I) by combining the disorder alloy structure search method with first-principles energy calculations. We find that it is not easy to dope barium into the perovskite lattice when Ba concentration is low and the stable disordered solid solution can exist in the high Ba concentration case. Carrier effective mass and bandgap increase with the increase of Ba concentration and the bandgap change range is wide, owing to the difference in both electronegativity and ionic radius between Pb and Ba. After inducing Ba into CsPb_1–xBa_xX₃ (X = Cl, Br, I), the higher electron concentration on the I sites also enhances the Coulomb interaction of the Pb—I bonds. Moreover, the electrons and holes tend to be located on Pb sites, and this may give rise to the formation of local potential wells, which would further induce the large lattice deformation to accommodate the self-trapped excitons. Especially, CsPbI₃-Pnma perovskite is metastable in the ambient environment with a suitable photon absorption threshold. The CsPb_1–xBa_xI₃ can be used as a capping layer on CsPbI₃ in solar cells, thereby significantly improving the power conversion efficiency and long-term stability. Overall, the alloyed perovskite CsPb_1–xBa_xX₃ (X = Cl, Br, I) with high Ba concentration can be stable and less-toxic, and they can be used in short wave light-emitting diodes, radiation detectors or other fields because of their large bandgaps (> 2.8 eV).

Keywords:

Authors and contacts

1.
State Key Laboratory of Superhard Materials, and College of Physics, Jilin University, Changchun 130012, China
2.
Key Laboratory of Automobile Materials of MOE, and College of Materials Science and Engineering, Jilin University, Changchun 130012, China

Corresponding author: Li Hong-Dong, hdli@jlu.edu.cn ; Zhang Li-Jun, lijun_zhang@jlu.edu.cn

Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61722403).

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References

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Cited By

图 1 CsPb_1－xBa_xX₃ (X = Cl, Br, I; x = 0, 0.25, 0.5, 0.75, 1)合金钙钛矿体系的(a)晶体结构示意图, (b)计算得到的形成能

Figure 1. (a) Schematic diagram of crystal structure, (b) density functional theory-calculated formation energies of the alloyed perovskite CsPb_1－xBa_xX₃ (X = Cl, Br, I; x = 0, 0.25, 0.5, 0.75, 1).

DownLoad: Full-Size Img PowerPoint

图 2 计算得到的CsPb_1–xBa_xI₃合金钙钛矿体系的能带结构　(a) x = 0%; (b) x = 25%; (c) x = 50%; (d) x = 75%; (e) x = 100%; 其中, 图(b)−(d)是通过能带展开技术得到的, 彩色刻度尺代表指定波矢下穿过能量区间的原胞能带数目

Figure 2. Calculated band structures of the alloyed perovskite CsPb_1–xBa_xI₃, x = (a) 0%, (b) 25%, (c) 50%, (d) 75%, (e) 100%; panels (b)−(d) are obtained by band unfolding technique. The color scale represents the number of the primitive cell bands crossing the energy interval at a given primitive wave vector.

DownLoad: Full-Size Img PowerPoint

图 3 计算得到的CsPb_1–xBa_xX₃ (X = Cl, Br, I; x = 0, 0.25, 0.5, 0.75, 1)合金钙钛矿体系的带隙变化规律

Figure 3. Calculated band gaps of the alloyed perovskite CsPb_1–xBa_xX₃ (X = Cl, Br, I; x = 0, 0.25, 0.5, 0.75, 1) varied with Ba concentration.

DownLoad: Full-Size Img PowerPoint

图 4 计算得到的CsPb_1–xBa_xI₃(x = 0, 0.25, 0.5, 0.75, 1)合金钙钛矿体系的(a)−(e)投影态密度, (f)总态密度

Figure 4. Calculated (a)−(e) Atomic-orbital-projected density of states (PDOS), (f) total density of states (TDOS) of the alloyed perovskite CsPb_1–xBa_xI₃ (x = 0, 0.25, 0.5, 0.75, 1).

DownLoad: Full-Size Img PowerPoint

图 5 计算得到的CsPb_1－xBa_xI₃合金钙钛矿体系的部分电荷密度分布图样　(a), (f) 0%; (b), (g) 25%; (c), (h) 50%; (d), (i) 75%; (e), (j) 100%

Figure 5. Calculated partial charge distribution patterns of the alloyed perovskite CsPb_1－xBa_xI₃: (a), (f) 0%; (b), (g) 25%; (c), (h) 50%; (d), (i) 75%; (e), (j) 100%.

DownLoad: Full-Size Img PowerPoint

图 6 计算得到的CsPbX₃和CsPb_0.25Ba_0.75X₃ (X = Cl, Br, I)合金钙钛矿的光吸收谱

Figure 6. Calculated photo absorption spectra of the perovskite CsPbX₃ and CsPb_0.25Ba_0.75X₃ (X = Cl, Br, I).

DownLoad: Full-Size Img PowerPoint

表 1 CsPbX₃ (X = Cl, Br, I)的晶格常数^[14,20]和带隙的理论计算值与实验值的对比

Table 1. Experimental lattice parameters and band gaps in comparison with the computational (this work) results for CsPbX₃ (X = Cl, Br, I).

	晶格常数/Å 理论[实验]			带隙/eV
	a	b	c	PBE	HSE	HSE + SOC	实验
CsPbCl₃	7.993 [7.902]	11.365 [11.248]	7.953 [7.899]	2.42	3.19	2.08	2.91^[14]
CsPbBr₃	8.388 [8.252]	11.978 [11.753]	8.353 [8.203]	1.99	2.67	1.57	2.27^[14]
CsPbI₃	9.021 [8.845]	12.768 [12.524]	8.760 [8.612]	1.74	2.32	1.23	1.75^[20]

DownLoad: CSV

[1]	Bell L E 2008 Science 321 1457 Google Scholar
[2]	Zou C, Zhao Q, Zhang G, Xiong B 2016 Natural Gas Industry B 3 1 Google Scholar
[3]	Lenzen M 2008 Energy Conversion and Management 49 2178 Google Scholar
[4]	Polman A, Knight M, Garnett E C, Ehrler B, Sinke W C 2016 Science 352 aad4424 Google Scholar
[5]	Milan P, Wächter M, Peinke J 2013 Phys. Rev. Lett. 110 138701 Google Scholar
[6]	Lewis N S 2007 Science 315 798 Google Scholar
[7]	Dong Q, Fang Y, Shao Y, Mulligan P, Qiu J, Cao L, Huang J 2015 Science 347 967 Google Scholar
[8]	Xing G, Mathews N, Sun S, Lim S S, Lam Y M, Gratzel M, Mhaisalkar S, Sum T C 2013 Science 342 344 Google Scholar
[9]	Han Q, Bae S H, Sun P, Hsieh Y T, Yang Y M, Rim Y S, Zhao H, Chen Q, Shi W, Li G, Yang Y 2016 Adv. Mater. 28 2253 Google Scholar
[10]	Chen H, Xiang S, Li W, Liu H, Zhu L, Yang S 2018 Solar RRL 2 1700188 Google Scholar
[11]	Shang M H, Zhang J, Zhang P, Yang Z, Zheng J, Haque M A, Yang W, Wei S H, Wu T 2019 J. Phys. Chem. Lett. 10 59 Google Scholar
[12]	Huang, Y, Sun Q D, Xu W, He Y, Yin W J 2017 Acta Phys.-Chim. Sin. 33 1730
[13]	Qin X, Zhao Z, Wang Y, Wu J, Jiang Q, You J 2017 J. Semicond. 38 011002 Google Scholar
[14]	Linaburg M R, McClure E T, Majher J D, Woodward P M 2017 Chem. Mater. 29 3507 Google Scholar
[15]	Wu M C, Chen W C, Chan S H, Su W F 2018 Appl. Surf. Sci. 429 9 Google Scholar
[16]	Lau C F J, Zhang M, Deng X, Zheng J, Bing J, Ma Q, Kim J, Hu L, Green M A, Huang S, Ho-Baillie A 2017 ACS Energy Lett. 2 2319 Google Scholar
[17]	Navas J, Sánchez-Coronilla A, Gallardo J J, Cruz Hernández N, Piñero J C, Alcántara R, Fernández-Lorenzo C, De los Santos D M, Aguilar T, Martín-Calleja J 2015 Nanoscale 7 6216 Google Scholar
[18]	Li F, Xia Z, Gong Y, Gu L, Liu Q 2017 J. Mater. Chem. C 5 9281 Google Scholar
[19]	Bechtel J S, van der Ven A 2018 Phys. Rev. Mater. 2 045401 Google Scholar
[20]	Fu Y, Rea M T, Chen J, Morrow D J, Hautzinger M P, Zhao Y, Pan D, Manger L H, Wright J C, Goldsmith R H, Jin S 2017 Chem. Mater. 29 8385 Google Scholar
[21]	Wang P, Zhang X, Zhou Y, Jiang Q, Ye Q, Chu Z, Li X, Yang X, Yin Z, You J 2018 Nat. Commun. 9 2225 Google Scholar
[22]	Ju M G, Dai J, Ma L, Zeng X C 2017 J. Am. Chem. Soc. 139 8038 Google Scholar
[23]	Hao F, Stoumpos C C, Cao D H, Chang R P H, Kanatzidis M G 2014 Nature Photonics 8 489 Google Scholar
[24]	Swarnkar A, Mir W J, Nag A 2018 ACS Energy Lett. 3 286 Google Scholar
[25]	Xiang W, Wang Z, Kubicki D J, Tress W, Luo J, Prochowicz D, Akin S, Emsley L, Zhou J, Dietler G, Grätzel M, Hagfeldt A 2019 Joule 3 205 Google Scholar
[26]	Pazoki M, Jacobsson T J, Hagfeldt A, Boschloo G, Edvinsson T 2016 Phys. Rev. B 93 144105 Google Scholar
[27]	Huang Q, Zou Y, Bourelle S A, Zhai T, Wu T, Tan Y, Li Y, Li J, Duhm S, Song T, Wang L, Deschler F, Sun B 2019 Nanoscale Horizons DOI: 10.1039.C9NH00066F
[28]	Kumar A, Balasubramaniam K R, Kangsabanik J, Vikram, Alam A 2016 Phys. Rev. B 94 180105 Google Scholar
[29]	Song J, Li J, Li X, Xu L, Dong Y, Zeng H 2015 Adv. Mater. 27 7162 Google Scholar
[30]	Li X, Wu Y, Zhang S, Cai B, Gu Y, Song J, Zeng H 2016 Adv. Funct. Mater. 26 2435 Google Scholar
[31]	van de Walle A, Tiwary P, de Jong M, Olmsted D L, Asta M, Dick A, Shin D, Wang Y, Chen L Q, Liu Z K 2013 Calphad 42 13 Google Scholar
[32]	Hass K C, Davis L C, Zunger A 1990 Phys. Rev. B 42 3757 Google Scholar
[33]	Jiang C, Stanek C R, Sickafus K E, Uberuaga B P 2009 Phys. Rev. B 79 104203 Google Scholar
[34]	Shin D, van de Walle A, Wang Y, Liu Z K 2007 Phys. Rev. B 76 144204 Google Scholar
[35]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[36]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15 Google Scholar
[37]	Grimme S 2006 J. Comput. Chem. 27 1787 Google Scholar
[38]	Gajdoš M, Hummer K, Kresse G, Furthmüller J, Bechstedt F 2006 Phys. Rev. B 73 045112 Google Scholar
[39]	Hu J, Alicea J, Wu R, Franz M 2012 Phys. Rev. Lett. 109 266801 Google Scholar
[40]	Feng Y, Ding H C, Du Y, Wan X, Wang B, Savrasov S Y, Duan C G 2014 J. Appl. Phys. 115 233901 Google Scholar
[41]	Yun S, Zhou X, Even J, Hagfeldt A 2017 Angew. Chem. Int. Ed. 56 15806 Google Scholar
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[43]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
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[45]	Medeiros P V C, Tsirkin S S, Stafström S, Björk J 2015 Phys. Rev. B 91 041116 Google Scholar
[46]	Pauling L 1932 J. Am. Chem. Soc. 54 3570 Google Scholar
[47]	Yu J, Kong J, Hao W, Guo X, He H, Leow W R, Liu Z, Cai P, Qian G, Li S, Chen X, Chen X 2019 Adv. Mater. 31 1806385
[48]	Tanaka K, Kondo T 2003 Sci. Technol. Adv. Mater. 4 599 Google Scholar
[49]	Lee K J, Turedi B, Sinatra L, Zhumekenov A A, Maity P, Dursun I, Naphade R, Merdad N, Alsalloum A, Oh S, Wehbe N, Hedhili M N, Kang C H, Subedi R C, Cho N, Kim J S, Ooi B S, Mohammed O F, Bakr O M 2019 Nano Lett. 19 3535
[50]	Jiang Y, Qin C, Cui M, He T, Liu K, Huang Y, Luo M, Zhang L, Xu H, Wei J, Liu Z, Wang H, Kim G H, Yuan M, Chen J 2019 Nat. Commun. 10 1868 Google Scholar
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[53]	Kulbak M, Cahen D, Hodes G 2015 J. Phys. Chem. Lett. 6 2452 Google Scholar

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157101-20190596补充材料.pdf

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Vol. 68, Issue 15 - 2019-08-05

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