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

doi:10.6023/A17090406

Acta Chim. Sinica ›› 2018, Vol. 76 ›› Issue (1): 49-54.DOI: 10.6023/A17090406 Previous Articles Next Articles

Article

超卤素掺杂立方相卤化物钙钛矿太阳能电池材料第一性原理研究

吴苗苗^a, 刘世强^a, 陈浩^a, 魏雪虎^a, 李洺阳^a, 杨志宾^b, 马向东^a

a 中国矿业大学(北京) 材料科学与工程学院北京 100083;
b 中国矿业大学(北京) 化学与环境工程学院北京 100083

投稿日期:2017-09-04 发布日期:2017-10-20
通讯作者: 吴苗苗, 杨志宾 E-mail:miaomwu@cumtb.edu.cn;yangzhibin0001@163.com
基金资助:
项目受国家重点研发计划（No.2017YFB0601904）、国家自然科学基金（No.11404395）、中央高校基本科研业务费专项基金（No.2013QJ01）和国家大学生创新训练（No.C201604020）资助.

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

Wu Miao Miao^a, Liu Shiqiang^a, Chen Hao^a, Wei Xuehu^a, Li Mingyang^a, Yang Zhibin^b, Ma Xiangdong^a

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

Received:2017-09-04 Published:2017-10-20
Contact: 10.6023/A17090406 E-mail:miaomwu@cumtb.edu.cn;yangzhibin0001@163.com
Supported by:
Project 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).

1. Superhalogen Substitutions in Cubic Halide Perovskite Materials for Solar Cells:A First-principles Investigation.PDF(111KB)

Abstract

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.

Key words: halide perovskite, solar cell, superhalogen, substitutions, first-principles

Cite this article

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 Chim. Sinica, 2018, 76(1): 49-54.

Export EndNote|Reference Manager|ProCite|BibTeX|RefWorks

share this article

References

[1] Guo, X. D.; Niu, G. D.; Wang, L. D. Acta Chim. Sinica 2015, 73, 211. (郭旭东, 牛广达, 王立铎, 化学学报, 2015, 73, 211.)
[2] Wang, N. N.; Si, J. J.; Jin, Y. Z.; Wang, J. P.; Huang, W. Acta Chim. Sinica 2015, 73, 171. (王娜娜, 司俊杰, 金一政, 王建浦, 黄维, 化学学报, 2015, 73, 171.)
[3] Kojima, A.; Teshima, K.; Shirai, Y.; Miyasaka, T. J. Am. Chem. Soc. 2009, 131, 6050.
[4] Green, M. A.; Ho-Baillie, A.; Snaith, H. J. Nat. Photon. 2014, 8, 506.
[5] Jeon, N. J.; Noh, J. H.; Kim, Y. C.; Yang, W. S.; Ryu, S. C.; Seok, S, I. Nat. Mater. 2014, 13, 897.
[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 ätzel, M.; Park, N. G. Sci. Rep. 2012, 2, 591.
[7] Tang, H.; He, S. S.; Peng, C. W. Nanoscale Res. Lett. 2017, 12, 410.
[8] Ganose, A. M.; Savory, C. N.; Scanlon, D. O. J. Phys. Chem. Lett. 2015, 6, 4594.
[9] Jiang, Q. L.; Rebollar, D.; Gong, J.; Piacentino, E. L.; Zheng, C.; Xu, T. Angew. Chem., Int. Ed. 2015, 54, 7617.
[10] Umeyama, D.; Lin, Y.; Karunadasa, H. I. Chem. Mater. 2016, 28, 3241.
[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.
[12] Hendon, C. H.; Yang, R. X.; Burton, L. A.; Walsh, A. J. Mater. Chem. A 2015, 3, 9067.
[13] Nagane, S.; Bansode, U.; Game, O.; Chhatre, S.; Ogale, S. Chem. Commun. 2014, 50, 9741.
[14] Yao, Q. S.; Fang, H.; Deng, K. M; Kan, E.; Jena, P. Nanoscale 2016, 8, 17836.
[15] Fang, H.; Jena, P. J. Phys. Chem. Lett. 2016, 7, 1596.
[16] Andersen, T.; Haugen, H. K.; Hotop, H. J. Phys. Chem. Ref. Data. 1999, 28, 1511.
[17] Gutsev, G. L. Chem. Phys. 1981, 56, 277.
[18] Gutsev, G. L.; Boldyrev, A. I. Russ. Chem. Rev. 1987, 56, 519.
[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] Gutsev, G. L.; Boldyrev, A. I. J. Phys. Chem. 1990, 94, 2256.
[21] Gutsev, G. L.; Boldyrev, A. I. Chem. Phys. Lett. 1984, 108, 250.
[22] Marchaj, M.; Freza, S.; Skurski, P. J. Phys. Chem. A 2012, 116, 1966.
[23] Marchaj, M.; Freza, S.; Skurski, P. Chem. Phys. Lett. 2014, 612, 172.
[24] Srivastava, A. K.; Misra, N. Mol. Phys. 2015, 113, 8, 866.
[25] Srivastava, A. K.; Misra, N. Polyhedron 2015, 102, 711.
[26] Anusiewicz, I.; Sobczyk, M.; Dabkowska, I.; Skurski, P. Chem. Phys. 2003, 291, 171.
[27] Sikorska, C.; Smuczynska, S.; Skurski, P.; Anusiewicz, I. Inorg. Chem. 2008, 47, 7348.
[28] Furuhashi, K.; Habasaki, J.; Okada, I. Mol. Phys. 1986, 59, 1329.
[29] Stadler, R.; Wolf, W.; Podloucky, R.; Kresse, G.; Furthmüller, J.; Hafner, J. Phys. Rev. B 1996, 54, 1729.
[30] Paier, J.; Marsman, M.; Hummer, K.; Kresse, G.; Gerber, I. C.; Ángyán, J. G. J. Chem. Phys. 2006, 124, 154709.
[31] Liu, G.; Liu, S. B.; Xu, B.; Ouyang, C. Y.; Song, H. Y. J. Appl. Phys. 2015, 112, 666.
[32] Even, J.; Pedesseau, L.; Jancu, J. M.; Katan, C. J. Phys. Chem. Lett. 2013, 4, 2999.
[33] Mosconi, E.; Amat, A.; Nazeeruddin, M. K.; Grätzel, M.; De Angelis, F. J. Phys. Chem. C 2013, 117, 13902.
[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. (赵兹罡, 鲁效庆, 李可, 魏淑贤, 刘学锋, 牛恺, 郭文跃, 化学学报, 2016, 74, 1003.)
[35] Zhao, Z. G.; Niu, Y. Q.; Zhao, Y.; Song, Q. H.; Xin, L.; Lu, X. Q. Acta Chim. Sinica 2016, 74, 689. (赵兹罡, 牛永强, 赵洋, 宋清华, 忻灵, 鲁效庆, 化学学报, 2016, 74, 689.)

超卤素掺杂立方相卤化物钙钛矿太阳能电池材料第一性原理研究

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

PDF

Supporting Info.

Knowledge

Abstract

Cite this article

share this article

References

Related Articles 15

Recommended Articles

Metrics

Comments

[1]	Kai Zhang, Xiaojun Wu. Room-Temperature Ferromagnetism in Two-Dimensional Janus Titanium Chalcogenides^★ [J]. Acta Chimica Sinica, 2023, 81(9): 1142-1147.
[2]	Han Zha, Jin Fang, Lingpeng Yan, Yongzhen Yang, Changqi Ma. Research Progress of Thermal Failure Mechanism and Ternary Blending to Improve Thermal Stability of Organic Solar Cells [J]. Acta Chimica Sinica, 2023, 81(2): 131-145.
[3]	Dongxu Li, Xiang Xu, Jiage Song, Songting Liang, Yuang Fu, Xinhui Lu, Yingping Zou. Rotaxane Structure Optimizes the Photovoltaic Performance of Polymer Solar Cells^★ [J]. Acta Chimica Sinica, 2023, 81(11): 1500-1507.
[4]	Hairu Li, Ceng Zhang, Sidian Li. Study on the Regulation of Alkali-earth Metal Be_n (n=1~3) on the Structure of B₁₂ Clusters [J]. Acta Chimica Sinica, 2022, 80(7): 888-895.
[5]	Wenyuan Lin, Qingzhe Zhu, Yunlong Ma, Peng Wang, Shuo Wan, Qingdong Zheng. Rationally Tuning Blend Miscibility of Polymer Donor and Nonfullerene Acceptor for Constructing Efficient Organic Solar Cells^※ [J]. Acta Chimica Sinica, 2022, 80(6): 724-733.
[6]	Bin Yan, Ding-Jiang Xue, Jin-Song Hu. Recent Progress in GeSe Thin-Film Solar Cells^※ [J]. Acta Chimica Sinica, 2022, 80(6): 797-804.
[7]	Rui Guo, Xing Wei, Moyun Cao, Yan Zhang, Yun Yang, Jibin Fan, Jian Liu, Ye Tian, Zekun Zhao, Li Duan. Optical and Tunable Electronic Properties of AlAs/InSe Van Der Waals Heterostructures [J]. Acta Chimica Sinica, 2022, 80(4): 526-534.
[8]	Jing Zhou, Xueying Tian, Binkai Wang, Shasha Zhang, Zonghao Liu, Wei Chen. Application of Low Temperature Atomic Layer Deposition Packaging Technology in OLED and Its Implications for Organic and Perovskite Solar Cell Packaging [J]. Acta Chimica Sinica, 2022, 80(3): 395-422.
[9]	Wenjun Wu, Yuting Li, Xi Feng, Wenxing Ding. Perovskite Dual-function Passivator: Room Temperature Ionic Liquid Obtained from Mechanochemical Preparation [J]. Acta Chimica Sinica, 2022, 80(11): 1469-1475.
[10]	Kai Qiu, Mingxia Yan, Shouwang Zhao, Shengli An, Wei Wang, Guixiao Jia. Theoretical Study on the Structural Stability and Oxygen Ion Oxidation of Al-doped Lithium-ion Battery Layered Cathode Li(Li_0.17Ni_0.17Al_0.04Fe_0.13Mn_0.49)O₂ [J]. Acta Chimica Sinica, 2021, 79(9): 1146-1153.
[11]	Junhui Miao, Zicheng Ding, Jun Liu, Lixiang Wang. Research Progress in Organic Solar Cells Based on Small Molecule Donors and Polymer Acceptors [J]. Acta Chimica Sinica, 2021, 79(5): 545-556.
[12]	Tengfei Li, Xiaowei Zhan. Advances in Organic Photovoltaics [J]. Acta Chimica Sinica, 2021, 79(3): 257-283.
[13]	Min Lv, Ruimin Zhou, Kun Lu, Zhixiang Wei. Research Progress of Small Molecule Donors with High Crystallinity in All Small Molecule Organic Solar Cells [J]. Acta Chimica Sinica, 2021, 79(3): 284-302.
[14]	Yue Lu, Yang Ge, Manling Sui. Different Degradation Mechanism of CH₃NH₃PbI₃ Based Perovskite Solar Cells under Ultraviolet and Visible Light Illumination [J]. Acta Chimica Sinica, 2021, 79(3): 344-352.
[15]	Qing-Lin Liu, Bao-Yi Ren, Ya-Guang Sun, Ling-Hai Xie, Wei Huang. Research Progress of Hole Transport Materials Based on Spiro Aromatic-Skeleton in Perovskite Solar Cells [J]. Acta Chimica Sinica, 2021, 79(10): 1181-1196.