Simulation and property calculation for FA1–xCsx PbI3–y Bry: Structures and optoelectronical properties

Lu Hui-Dong; Han Hong-Jing; Liu Jie

doi:10.7498/aps.70.20201387

Abstract

Formamdinium lead triiodide (FAPbI₃) perovskite has developed as a promising candidate in solar cells for its excellent optoelectronic property. However, the poor environmental stability is still a critical hurdle for its further commercial application. Element doping is an effective method of improving the stability of FAPbI₃ materials. It has been reported that the FA_1–_xCs_xPbI_3–_yBr_y stability for heat and water resistance were greatly improved by Cs cations and Br anions co-doping. In this study, we perform first-principles calculations to systematically investigate the crystal structures, electronic structures, and optical properties of FA_1–_xCs_xPbI_3–_yBr_y. We obtain several stable crystal structures of FA_1–_xCs_xPbI_3–_yBr_y (x = 0.125, y = 0—0.6) in the cubic phase for different ratios of Cs cations to Br anions. By analyzing the structures of these mixed ion perovskites, it is revealed that the lattice parameters decrease linearly with the increase of concentration of Cs cations and Br anions, which is consistent with previous experimental result. In this work, the formation energy difference (∆E) is calculated and our results show that the mixing of Cs cations and Br anions could increase the thermodynamic stability compared with pure FAPbI₃. The FA_0.875Cs_0.125PbI_2.96Br_0.04 is found to be the most stable in all composites investigated. Furthermore, the band gap, hole and electron effective mass increase with increasing proportion of Br anions, indicating an effective strategy for extending the absorption range of FAPbI₃ perovskites into the ultraviolet of the solar spectrum, thereby affecting the carrier transport mechanism in this material. Density of states (DOS) analysis indicates that the DOS of valence band edge increases with increasing proportion of Br anions and enhancing transitions between the valence and conduction bands. Finally, the absorption rate, carrier collection efficiency, external quantum efficiency, short-circuit current density, open circuit voltage and volt-ampere characteristics for the planar structure perovskite solar cell are analyzed by the equivalent optical admittance method. For the FA_1–_xCs_xPbI_3–_yBr_y (x = 0.125, y = 0.04, thickness = 0.5—1.0 μm) solar cell, the short-circuit current density and the open circuit voltage are estimated at about 24.7 mA·cm^–2 and 1.06 V. It is demonstrated that the co-doping Cs cations and Br anions can improve the stability of the system without reducing short-circuit current density, which may provide some theoretical guidance in preparing the perovskite solar cells with high efficiency and excellent stability.

Keywords:

Authors and contacts

New Energy (Photovoltaic) Industry Research Center, Qinghai University, Xining 810016, China

Corresponding author: Han Hong-Jing, 2016990036@qhu.edu.cn

Funds: Project supported by the Science and Technology Planning Project of Qinghai Province, China (Grant No. 2019-ZJ-937Q) and the Shanghai Aerospace Science and Technology Innovation Fund, China (Grant No. SAST2017-139)

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References

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[2]	Dong Q F, Fang Y J, Shao Y C, Mulligan P, Qiu J, Cao L, Huang J S 2015 Science 347 967 Google Scholar
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Cited By

图 1 (a) α-FAPbI₃的赝立方2 × 2 × 2超胞; (b) 正交晶格的第一布里渊区中各对称点和对称轴的记号示意图; (c) 利用图(b)中k空间路径得到α-FAPbI₃的2 × 2 × 2超胞的能带图和态密度; (d) 钙钛矿太阳电池结构示意图

Figure 1. (a) Pseudocubic crystal structures of α-FAPbI₃ with 2 × 2 × 2 supercell; (b) the first Brillouin zone for the orthorhombic lattice of α-FAPbI₃ and the k-path (red line) used to plot the band structure in the present paper; (c) band structure and DOS of α-FAPbI₃ calculated using 2 × 2 × 2 supercell; (d) schematic diagram of perovskite solar cell structure.

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图 2 Cs⁺和Br^–不同掺杂比例前后能量的变化∆E和2 × 2 × 2超胞体积.

Figure 2. Calculated total energy change ∆E and 2 × 2 × 2 supercell volume for different doping ratio of Cs and Br.

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图 3 禁带宽度、电子和空穴有效质量

Figure 3. Band gap and effective masses of electron and hole versus different Bromine content.

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图 4 FA_1–_xCs_xPbI_3–_yBr_y的能带结构、总态密度和分态密度　(a), (d) FA_0.875Cs_0.125PbI₃; (b), (e) FAPbI_2.96Br_0.04; (c), (f) FA_0.875Cs_0.125PbI_2.96Br_0.04

Figure 4. Band structure, total and partial density of states of α perovskite phase: (a), (d) FA_0.875Cs_0.125PbI₃; (b), (e) FAPbI_2.96Br_0.04; (c), (f) FA_0.875Cs_0.125PbI_2.96Br_0.04.

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图 5 FA_1–_xCs_xPbI_3–_yBr_y的光吸收谱

Figure 5. Absorption spectra of FA_1–_xCs_xPbI_3–_yBr_y.

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图 6 FAPbI₃钙钛矿太阳电池的光电性能参数　(a) 吸收系数和AM1.5 G光谱; (b) 不同厚度的FAPbI₃的吸收率; (c) 由FAPbI₃的吸收系数α(ω)计算不同载流子收集长度(ΔZ)下载流子的收集效率H(λ); (d) 外量子效率; (e) 积分电流密度; (f) J-V特性

Figure 6. Photovoltaic performance parameters of FAPbI₃ perovskite solar cell: (a) Absorption coefficient and AM1.5 G illumination; (b) absorptance spectra of the FAPbI₃ layer; (c) carrier collection efficiency H(λ) calculated from the α(ω) of the FAPbI₃ using different values of carrier collection length (ΔZ); (d) external quantum efficiency spectrum; (e) integrated current density; (f) J-V curves

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图 7 短路电流密度随FA_1–_xCs_xPbI_3–_yBr_y厚度的变化

Figure 7. Variation of the short circuit current density with the perovskite film thickness.

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表 1 FA_1–_xCs_xPbI_3–_yBr_y太阳电池的电学参数

Table 1. Photovoltaic parameters of the pure FA and the dopes Cs and Br perovskite solar cells.

Composition	J_sc/(mA·cm^–2)	V_oc/V	FF/%	η/%
FAPbI₃ (experiment)	24.7	1.06	77.5	20.3
FAPbI₃	25.2	1.06	81.2	21.7
FA_0.875Cs_0.125PbI₃	23.6	1.06	82.2	20.6
FAPbI_2.96Br_0.04	25.3	1.06	78.8	21.1
FA_0.875Cs_0.125PbI_2.96Br_0.04	24.7	1.06	82.4	21.6

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[1]	Burschka J, Pellet N, Moon S J, Humphry B R, Gao P, Nazeeruddin M K, Gratzel M 2013 Nature 499 316 Google Scholar
[2]	Dong Q F, Fang Y J, Shao Y C, Mulligan P, Qiu J, Cao L, Huang J S 2015 Science 347 967 Google Scholar
[3]	Wang C H, Zhang C J, Tong S C, Shen J Q, Wang C, Li Y Z, Xiao S, He J, Zhang J, Gao Y L, Yang J L 2017 J. Phys. Chem. C 121 6575 Google Scholar
[4]	Zhang W H, Xiong J, Jiang L, Wang J Y, Mei T, Wang X B, Gu H S, Daoud W A, Li J H 2017 Appl. Mater. Interfaces 9 38467 Google Scholar
[5]	Kojima A, Teshima K, Shirai Y, Miyasaka T 2009 J. Am. Chem. Soc. 131 6050 Google Scholar
[6]	Park N G, Zhu K 2020 Nat. Rev. Mater. 5 333 Google Scholar
[7]	Green M A, Dunlop E D, Levi D H, Hohl-Ebinger J, Yoshita M, Ho-Baillie A W Y 2019 Prog. Photovolt. Res. Appl. 27 565 Google Scholar
[8]	Chen H, Ye F, Tang W T, He J J, Yin M S, Wang Y B, Xie F X, Bi E B, Yang X D, Gratzel M, Han L Y 2017 Nature 550 92 Google Scholar
[9]	Jiang Q, Zhao Y, Zhang X W, Yang X L, Chen Y, Chu Z M, Ye Q F, Li X X, Yin Z G, You J B 2019 Nat. Photonics 13 460 Google Scholar
[10]	Mellouhi F E, Bentria E T, Rashkeev S N, Kais S, Alharbi F H 2016 Sci. Rep. 6 30305 Google Scholar
[11]	Lin R X, Xiao K, Qin Z Y, Han Q L, Zhang C F, Wei M Y, Saidaminov M I, Gao Y, Xu J, Xiao M, Li A D, Zhu J, Sargent E H, Tan H R 2019 Nat. Energy 4 864 Google Scholar
[12]	Lee J W, Dai Z Z, Lee C, Lee H M, Han T H, Marco N D, Lin O, Choi C S, Dunn B S, Koh J, Carlo D D, Ko J H, Maynard H D, Yang Y 2018 J. Am. Chem. Soc. 140 6317 Google Scholar
[13]	毕富珍, 郑晓, 任志勇 2019 物理化学学报 35 69 Google Scholar Bi F Z, Zheng X, Reng Z Y 2019 Acta Phys.-Chim. Sin. 35 69 Google Scholar
[14]	Huang Y, Li L, Liu Z H, Jiao H Y, He Y Q, Wang X G, Zhu R, Wang D, Sun J L, Chen Q, Zhou H P 2017 J. Mater. Chem. A 5 8537 Google Scholar
[15]	Li L, Liu N, Xu Z Q, Chen Q, Wang X D, Zhou H P 2017 ACS Nano 11 8804 Google Scholar
[16]	Li N X, Luo Y Q, Chen Z H, Niu X X, Zhang X, Lu J Z, Kumar R S, Jiang J K, Liu H F, Guo X, Lai B, Brocks G, Chen Q, Tao S X, Fenning D P, Zhou H P 2020 Joule 4 1 Google Scholar
[17]	Yi C Y, Luo J S, Meloni S, Boziki A, Astani N A, Gratzel C, Zakeeruddin S M, Rothlisberger U, Gratzel M 2016 Energy Environ. Sci. 9 656 Google Scholar
[18]	Wang L G, Zhou H P, Hu J N, Huang B L, Sun M Z, Dong B W, Zheng J G H, Huang Y, Chen Y H, LI L, Xu Z Q, Li N G, Liu Z, Chen Q, Sun L D, Yan C H 2019 Science 363 265 Google Scholar
[19]	Liu W, Liu N J, Ji S L, Hua H F, Ma Y H, Hu R Y, Zhang J, Chu L, Li X A, Huang W 2020 Nano-Micro Lett. 12 119 Google Scholar
[20]	Correa-Baena J B, Luo Y Q, Brenner T M, Snaider J, Sun S J, Li X Y, Jensen M A, Hartono N P T, Nienhaus L, Wieghold S, Poindexter J R, Wang S, Meng Y S, Wang T, Lai B, Holt M V, Cai Z H, Bawendi M G, Huang L B, Buonassisi T, Fenning D P 2019 Science 363 627 Google Scholar
[21]	Charles B, Weller M T, Rieger S, Hatcher L E, Henry P F, Feldmann J, Wolverson D, Wilson C C 2020 Chem. Mater. 32 2282 Google Scholar
[22]	Nakane A, Tampo H, Tamakoshi M, Fujimoto S, Kim K M, Kim S, Shibata H, Niki S, Fujiwara H 2016 J. Appl. Phys. 120 064505 Google Scholar
[23]	Dewan R, Vasilev I, Jovanov V, Knipp D 2011 J. Appl. Phys. 110 013101 Google Scholar
[24]	石将建, 卫会云, 朱立峰, 许信, 徐余颛, 吕松涛, 吴会觉, 罗艳红, 李冬梅, 孟庆波 2015 物理学报 64 038402 Google Scholar Shi J J, Wei H Y, Zhu L F, Xu X, Xu Y Z, Lü S T, Wu H J, Luo Y H, Li D M, Bo M Q 2015 Acta Phys. Sin. 64 038402 Google Scholar
[25]	Kato Y, Fujimoto S, Kozawa M, Fujiwara H 2019 Phys. Rev. Appl. 12 024039 Google Scholar
[26]	Weller M T, Weber O J, Frost J M, Walsh A 2015 J. Phys. Chem. Lett. 6 3209 Google Scholar
[27]	Kato M, Fujiseki T, Miyadera T, Sugita T, Fujimoto S, Tamakoshi M, Chikamatsu M, Fujiwara H 2017 J. Appl. Phys. 121 115501 Google Scholar
[28]	Eperon G E, Stranks S D, Menelaou S, Johnston M B, Herz L M, Snaith H J 2014 Energy Environ. Sci. 7 982 Google Scholar
[29]	Stoumpos C C, Malliakas C D, Kanatzidis M G 2013 Inorg. Chem. 52 9019 Google Scholar
[30]	柴磊, 钟敏 2016 物理学报 65 237902 Google Scholar Chai L, Zhong M 2016 Acta Phys. Sin. 65 237902 Google Scholar
[31]	王福芝, 谭占鳌, 戴松元, 李永舫 2015 物理学报 64 038401 Google Scholar Wang F Z, Tan Z A, Dai S Y, Li Y F 2015 Acta Phys. Sin. 64 038401 Google Scholar
[32]	Yang W S, Noh J H, Jeon N J, Kim Y C, Ryu S, Seo J, Seok S I 2015 Science 348 1234 Google Scholar
[33]	Pham N D, Zhang C M, Tiong V T, Zhang S L, Will G, Bou A, Bisquert J, Shaw P E, Du A J, Wilson G J, Wang H X 2019 Adv. Funct. Mater. 29 1806479 Google Scholar
[34]	Tavakoli M M, Yadav P, Tavakoli R, Kong J 2018 Adv. Energy Mater. 1800794
[35]	Nazarenko O, Yakunin S, Morad V, Cherniukh I, Kovalenko V 2017 NPG Asia Mater. 9 e373 Google Scholar
[36]	刘娜, 危阳, 马新国, 祝林, 徐国旺, 楚亮, 黄楚云 2017 物理学报 66 057103 Google Scholar Liu N, Wei Y, Ma X G, Xu G W, Chu L, Huang C Y 2017 Acta Phys. Sin. 66 057103 Google Scholar
[37]	蒋泵, 陈思良, 崔晓磊, 胡紫婷, 李跃, 张笑铮, 吴康敬, 王文贞, 蒋最敏, 洪峰, 马忠权, 赵磊, 徐飞, 徐闰, 詹义强 2019 物理学报 68 246801 Google Scholar Jiang B, Chen S L, Cui X L, Hu Z T, Li Y, Zhang X Z, Wu K J, Wang W Z, Jiang Z M, Hong F, Ma Z Q, Zhao L, Xu F, Xu R, Zhan Y Q 2019 Acta Phys. Sin. 68 246801 Google Scholar

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Vol. 70, Issue 3 - 2021-02-05

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