Citation: Wu Miao Miao, Liu Shiqiang, Chen Hao, Wei Xuehu, Li Mingyang, Yang Zhibin, Ma Xiangdong. Superhalogen Substitutions in Cubic Halide Perovskite Materials for Solar Cells:A First-principles Investigation[J]. Acta Chimica Sinica, ;2018, 76(1): 49-54. doi: 10.6023/A17090406 shu

Superhalogen Substitutions in Cubic Halide Perovskite Materials for Solar Cells:A First-principles Investigation

a.
Department of Materials Science and Engineering, China University of Mining and Technology(Beijing), Beijing 100083
b.
School of Chemical and Environmental Engineering, China University of Mining and Technology(Beijing), Beijing 100083

Corresponding author: Wu Miao Miao, miaomwu@cumtb.edu.cn Yang Zhibin, yangzhibin0001@163.com
Received Date: 4 September 2017
Available Online: 20 January 2017
Fund Project: the National Training Program of Innovation and Entrepreneurship for Undergraduates C201604020the National Natural Science Foundation of China 11404395the Fundamental Research Funds for the Central Universities 2013QJ01Project supported by the National Key Research and Development Program of China (No. 2017YFB0601904), the National Natural Science Foundation of China (No. 11404395), the Fundamental Research Funds for the Central Universities (No. 2013QJ01) and the National Training Program of Innovation and Entrepreneurship for Undergraduates (No. C201604020)the National Key Research and Development Program of China 2017YFB0601904

Figures(7)

Halide perovskite (ABC₃) solar cell has received a lot of attentions due to its excellent photoelectronic properties. It has been proven to be an effective way to modify halide perovskite materials' bandgap by replacing A or B ions with other equivalent ions. However, C ions have much fewer choices and are limited to halogen anions or pseudohalides anions. We designed a series of new cubic perovskite structures through substituting C anions by superhalogen clusters anions (BeX₃^-, MgX₃^-, BX₄^-, AlX₄^-, SiX₅^-, PX₆^-, X=F, Cl), and studied their structures and properties in first-principles way. Calculations were performed by using the Vienna ab initio simulation package (VASP) based on density functional theory. The DOS (Density of States) and bandgaps were calculated to analyze properties of the new perovskite structures. The results show that BeX₃^-, MgX₃^- (X=F, Cl) and SiCl₅^- could not remain its structure which means these three clusters are not superhalogen anions anymore after doping. The size and symmetry of superhalogen anions have influences on the structures of doped perovskites. The superhalogen anion whose symmetry is higher and size is closed to I^- ion induces less distortions to doped perovskite structures. Comparing to the VBM (Valence Band Maximum) and CBM (Conduction Band Minimum) of CsPbI₃, superhalogen anions substitutions could change the compositions of CBM and VBM and bandgaps. The bandgaps of superhalogen anions partial substitutions in halide perovskite become smaller compared to structures with superhalogen anions substituting completely. We demonstrate that the CsPb(PCl₆)₃, with a direct-bandgap of 1.58 eV located at M(0, 0.5, 0.5) point, could be a potential candidate material for solar cells. Its CBM mainly is dominated by Cl 3p states, P 3s states and Pb 6p states. The other doped perovskites with wide bandgaps may have potential applications in transistors or memristors. We hope that these results could provide theoretical guidance for synthesis of new perovskite materials for solar cells.
- halide perovskite,
- solar cell,
- superhalogen,
- substitutions,
- first-principles
1. [1]
  Guo, X. D.; Niu, G. D.; Wang, L. D. Acta Chim. Sinica 2015, 73, 211. doi: 10.3866/PKU.WHXB201412231
2. [2]
  Wang, N. N.; Si, J. J.; Jin, Y. Z.; Wang, J. P.; Huang, W. Acta Chim. Sinica 2015, 73, 171.
3. [3]
  Kojima, A.; Teshima, K.; Shirai, Y.; Miyasaka, T. J. Am. Chem. Soc. 2009, 131, 6050. doi: 10.1021/ja809598r
4. [4]
  Green, M. A.; Ho-Baillie, A.; Snaith, H. J. Nat. Photon. 2014, 8, 506. doi: 10.1038/nphoton.2014.134
5. [5]
  Jeon, N. J.; Noh, J. H.; Kim, Y. C.; Yang, W. S.; Ryu, S. C.; Seok, S, I. Nat. Mater. 2014, 13, 897. doi: 10.1038/nmat4014
6. [6]
  Kim, H. S.; Lee, C. R.; Im, J. H.; Lee, K. B.; Moehl, T.; Marchioro, A.; Moon, S. J.; Humphry-Baker, R.; Yum, J. H.; Moser, J. E.; Gr tzel, M.; Park, N. G. Sci. Rep. 2012, 2, 591. doi: 10.1038/srep00591
7. [7]
  Tang, H.; He, S. S.; Peng, C. W. Nanoscale Res. Lett. 2017, 12, 410. doi: 10.1186/s11671-017-2187-5
8. [8]
  Ganose, A. M.; Savory, C. N.; Scanlon, D. O. J. Phys. Chem. Lett. 2015, 6, 4594. doi: 10.1021/acs.jpclett.5b02177
9. [9]
  Jiang, Q. L.; Rebollar, D.; Gong, J.; Piacentino, E. L.; Zheng, C.; Xu, T. Angew. Chem., Int. Ed. 2015, 54, 7617. doi: 10.1002/anie.201503038
10. [10]
  Umeyama, D.; Lin, Y.; Karunadasa, H. I. Chem. Mater. 2016, 28, 3241. doi: 10.1021/acs.chemmater.6b01147
11. [11]
  Xiao, Z. W.; Meng, W. W.; Saparov, B.; Duan, H. S.; Wang, C. L.; Feng, C. B.; Liao, W. Q.; Ke, W, J.; Zhao, D. W.; Wang, J. B.; Mitzi, D. B.; Yan, Y. F. J. Phys. Chem. Lett. 2016, 7, 1213. doi: 10.1021/acs.jpclett.6b00248
12. [12]
  Hendon, C. H.; Yang, R. X.; Burton, L. A.; Walsh, A. J. Mater. Chem. A 2015, 3, 9067. doi: 10.1039/C4TA05284F
13. [13]
  Nagane, S.; Bansode, U.; Game, O.; Chhatre, S.; Ogale, S. Chem. Commun. 2014, 50, 9741. doi: 10.1039/C4CC04537H
14. [14]
  Yao, Q. S.; Fang, H.; Deng, K. M; Kan, E.; Jena, P. Nanoscale 2016, 8, 17836. doi: 10.1039/C6NR05573G
15. [15]
  Fang, H.; Jena, P. J. Phys. Chem. Lett. 2016, 7, 1596. doi: 10.1021/acs.jpclett.6b00435
16. [16]
  Andersen, T.; Haugen, H. K.; Hotop, H. J. Phys. Chem. Ref. Data. 1999, 28, 1511. doi: 10.1063/1.556047
17. [17]
  Gutsev, G. L. Chem. Phys. 1981, 56, 277. doi: 10.1016/0301-0104(81)80150-4
18. [18]
  Gutsev, G. L.; Boldyrev, A. I. Russ. Chem. Rev. 1987, 56, 519. doi: 10.1070/RC1987v056n06ABEH003287
19. [19]
  Prigogine, I.; Rice, S. A. The Theoretical Investigation of the Electron Affinity of Chemical Compounds, Vol. 61, John Wiley Sons, Inc., New York, 2007, pp. 169~221.
20. [20]
  Gutsev, G. L.; Boldyrev, A. I. J. Phys. Chem. 1990, 94, 2256. doi: 10.1021/j100369a012
21. [21]
  Gutsev, G. L.; Boldyrev, A. I. Chem. Phys. Lett. 1984, 108, 250. doi: 10.1016/0009-2614(84)87059-1
22. [22]
  Marchaj, M.; Freza, S.; Skurski, P. J. Phys. Chem. A 2012, 116, 1966. doi: 10.1021/jp300251t
23. [23]
  Marchaj, M.; Freza, S.; Skurski, P. Chem. Phys. Lett. 2014, 612, 172. doi: 10.1016/j.cplett.2014.08.021
24. [24]
  Srivastava, A. K.; Misra, N. Mol. Phys. 2015, 113, 8, 866.
25. [25]
  Srivastava, A. K.; Misra, N. Polyhedron 2015, 102, 711. doi: 10.1016/j.poly.2015.09.072
26. [26]
  Anusiewicz, I.; Sobczyk, M.; Dąbkowska, I.; Skurski, P. Chem. Phys. 2003, 291, 171. doi: 10.1016/S0301-0104(03)00208-8
27. [27]
  Sikorska, C.; Smuczyńska, S.; Skurski, P.; Anusiewicz, I. Inorg. Chem. 2008, 47, 7348. doi: 10.1021/ic800863z
28. [28]
  Furuhashi, K.; Habasaki, J.; Okada, I. Mol. Phys. 1986, 59, 1329. doi: 10.1080/00268978600102761
29. [29]
  Stadler, R.; Wolf, W.; Podloucky, R.; Kresse, G.; Furthmüller, J.; Hafner, J. Phys. Rev. B 1996, 54, 1729.
30. [30]
  Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; Ángyán, J. G. J. Chem. Phys. 2006, 124, 154709. doi: 10.1063/1.2187006
31. [31]
  Liu, G.; Liu, S. B.; Xu, B.; Ouyang, C. Y.; Song, H. Y. J. Appl. Phys. 2015, 112, 666.
32. [32]
  Even, J.; Pedesseau, L.; Jancu, J. M.; Katan, C. J. Phys. Chem. Lett. 2013, 4, 2999. doi: 10.1021/jz401532q
33. [33]
  Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Gr tzel, M.; De Angelis, F. J. Phys. Chem. C 2013, 117, 13902. doi: 10.1021/jp4048659
34. [34]
  Zhao, Z. G.; Lu, X. Q.; Li, K.; Wei, S. X.; Liu, X. F.; Niu, K.; Guo, W. Y. Acta Chim. Sinica 2016, 74, 1003.
35. [35]
  Zhao, Z. G.; Niu, Y. Q.; Zhao, Y.; Song, Q. H.; Xin, L.; Lu, X. Q. Acta Chim. Sinica 2016, 74, 689. doi: 10.3969/j.issn.0253-2409.2016.06.008
1. [1]
  Rui Li , Huan Liu , Yinan Jiao , Shengjian Qin , Jie Meng , Jiayu Song , Rongrong Yan , Hang Su , Hengbin Chen , Zixuan Shang , Jinjin Zhao . 卤化物钙钛矿的单双向离子迁移. Acta Physico-Chimica Sinica, 2024, 40(11): 2311011-. doi: 10.3866/PKU.WHXB202311011
2. [2]
  Yixuan Gao , Lingxing Zan , Wenlin Zhang , Qingbo Wei . Comprehensive Innovation Experiment: Preparation and Characterization of Carbon-based Perovskite Solar Cells. University Chemistry, 2024, 39(4): 178-183. doi: 10.3866/PKU.DXHX202311091
3. [3]
  Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
4. [4]
  Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs₃Bi₂X₉ (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
5. [5]
  Fan JIA , Wenbao XU , Fangbin LIU , Haihua ZHANG , Hongbing FU . Synthesis and electroluminescence properties of Mn²⁺ doped quasi-two-dimensional perovskites (PEA)₂Pb_yMn_1-yBr₄. Chinese Journal of Inorganic Chemistry, 2024, 40(6): 1114-1122. doi: 10.11862/CJIC.20230473
6. [6]
  Qilin YU , Yifei XU , Pengjun ZHANG , Shuwei HAO , Chongqiang ZHU , Chunhui YANG . Effect of regulating K⁺/Na⁺ ratio on the structure and optical properties of double perovskite Cs₂NaBiCl₆: Mn²⁺. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1058-1067. doi: 10.11862/CJIC.20240418
7. [7]
  Xin Han , Zhihao Cheng , Jinfeng Zhang , Jie Liu , Cheng Zhong , Wenbin Hu . Design of Amorphous High-Entropy FeCoCrMnBS (Oxy) Hydroxides for Boosting Oxygen Evolution Reaction. Acta Physico-Chimica Sinica, 2025, 41(4): 100033-. doi: 10.3866/PKU.WHXB202404023
8. [8]
  Wenlong LI , Xinyu JIA , Jie LING , Mengdan MA , Anning ZHOU . Photothermal catalytic CO₂ hydrogenation over a Mg-doped In₂O_3-x catalyst. Chinese Journal of Inorganic Chemistry, 2024, 40(5): 919-929. doi: 10.11862/CJIC.20230421
9. [9]
  Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au₁₁(dppf)₄Cl₂ nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
10. [10]
  Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Ni掺杂构建电子桥及激活MoS₂惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024
11. [11]
  Nengmin ZHU , Wenhao ZHU , Xiaoyao YIN , Songzhi ZHENG , Hao LI , Zeyuan WANG , Wenhao WEI , Xuanheng CHEN , Weihai SUN . Preparation of high-performance CsPbBr₃ perovskite solar cells by the aqueous solution solvent method. Chinese Journal of Inorganic Chemistry, 2025, 41(6): 1131-1140. doi: 10.11862/CJIC.20240419
12. [12]
  Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
13. [13]
  Haiyu Zhu , Zhuoqun Wen , Wen Xiong , Xingzhan Wei , Zhi Wang . 二维半金属/硅异质结中肖特基势垒高度的准确高效预测. Acta Physico-Chimica Sinica, 2025, 41(7): 100078-. doi: 10.1016/j.actphy.2025.100078
14. [14]
  Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)₂. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
15. [15]
  Li Jiang , Changzheng Chen , Yang Su , Hao Song , Yanmao Dong , Yan Yuan , Li Li . Electrochemical Synthesis of Polyaniline and Its Anticorrosive Application: Improvement and Innovative Design of the “Chemical Synthesis of Polyaniline” Experiment. University Chemistry, 2024, 39(3): 336-344. doi: 10.3866/PKU.DXHX202309002
16. [16]
  Pingping LU , Shuguang ZHANG , Peipei ZHANG , Aiyun NI . Preparation of zinc sulfate open frameworks based probe materials and detection of Pb²⁺ and Fe³⁺ ions. Chinese Journal of Inorganic Chemistry, 2025, 41(5): 959-968. doi: 10.11862/CJIC.20240411
17. [17]
  Pengyu Dong , Yue Jiang , Zhengchi Yang , Licheng Liu , Gu Li , Xinyang Wen , Zhen Wang , Xinbo Shi , Guofu Zhou , Jun-Ming Liu , Jinwei Gao . NbSe₂纳米片优化钙钛矿太阳能电池的埋底界面. Acta Physico-Chimica Sinica, 2025, 41(3): 2407025-. doi: 10.3866/PKU.WHXB202407025
18. [18]
  Zeyuan WANG , Songzhi ZHENG , Hao LI , Jingbo WENG , Wei WANG , Yang WANG , Weihai SUN . Effect of I₂ interface modification engineering on the performance of all-inorganic CsPbBr₃ perovskite solar cells. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1290-1300. doi: 10.11862/CJIC.20240021
19. [19]
  Jizhou Liu , Chenbin Ai , Chenrui Hu , Bei Cheng , Jianjun Zhang . 六氯锡酸铵促进钙钛矿太阳能电池界面电子转移及其飞秒瞬态吸收光谱研究. Acta Physico-Chimica Sinica, 2024, 40(11): 2402006-. doi: 10.3866/PKU.WHXB202402006
20. [20]
  Xiaoyao YIN , Wenhao ZHU , Puyao SHI , Zongsheng LI , Yichao WANG , Nengmin ZHU , Yang WANG , Weihai SUN . Fabrication of all-inorganic CsPbBr₃ perovskite solar cells with SnCl₂ interface modification. Chinese Journal of Inorganic Chemistry, 2025, 41(3): 469-479. doi: 10.11862/CJIC.20240309

Get Citation

PDF

XML

Metrics

PDF Downloads(29)
Abstract views(2803)
HTML views(560)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142