High-throughput computational material screening of the cycloalkane-based two-dimensional Dion—Jacobson halide perovskites for optoelectronics
Guoqi Zhao(赵国琪)†, Jiahao Xie(颉家豪)†, Kun Zhou(周琨), Bangyu Xing(邢邦昱), Xinjiang Wang(王新江), Fuyu Tian(田伏钰), Xin He(贺欣)‡, and Lijun Zhang(张立军)
State Key Laboratory of Integrated Optoelectronics, Key Laboratory of Automobile Materials of MOE, College of Materials Science and Engineering, Jilin University, Changchun 130012, China
Abstract Two-dimensional (2D) layered perovskites have emerged as potential alternates to traditional three-dimensional (3D) analogs to solve the stability issue of perovskite solar cells. In recent years, many efforts have been spent on manipulating the interlayer organic spacing cation to improve the photovoltaic properties of Dion—Jacobson (DJ) perovskites. In this work, a serious of cycloalkane (CA) molecules were selected as the organic spacing cation in 2D DJ perovskites, which can widely manipulate the optoelectronic properties of the DJ perovskites. The underlying relationship between the CA interlayer molecules and the crystal structures, thermodynamic stabilities, and electronic properties of 58 DJ perovskites has been investigated by using automatic high-throughput workflow cooperated with density-functional (DFT) calculations. We found that these CA-based DJ perovskites are all thermodynamic stable. The sizes of the cycloalkane molecules can influence the degree of inorganic framework distortion and further tune the bandgaps with a wide range of 0.9—2.1 eV. These findings indicate the cycloalkane molecules are suitable as spacing cation in 2D DJ perovskites and provide a useful guidance in designing novel 2D DJ perovskites for optoelectronic applications.
(Electronic structure of nanoscale materials and related systems)
Fund: This work was supported by the National Natural Science Foundation of China (Grant No. 62004080), the Postdoctoral Innovative Talents Supporting Program (Grant No. BX20190143), and the China Postdoctoral Science Foundation (Grant No. 2020M670834). Calculations were performed in part at the high-performance computing center of Jilin University.
Corresponding Authors:
Xin He
E-mail: xin_he@jlu.edu.cn
Cite this article:
Guoqi Zhao(赵国琪), Jiahao Xie(颉家豪), Kun Zhou(周琨), Bangyu Xing(邢邦昱), Xinjiang Wang(王新江), Fuyu Tian(田伏钰), Xin He(贺欣), and Lijun Zhang(张立军) High-throughput computational material screening of the cycloalkane-based two-dimensional Dion—Jacobson halide perovskites for optoelectronics 2022 Chin. Phys. B 31 037104
[1] Liao Y, Liu H, Zhou W, Yang D, Shang Y, Shi Z, Li B, Jiang X, Zhang L, Quan L N, Quintero-Bermudez R, Sutherland B R, Mi Q, Sargent E H and Ning Z 2017 J. Am. Chem. Soc.139 6693 [2] Li T, Zhao X, Yang D, Du M H and Zhang L 2018 Phys. Rev. Appl.15 019901 [3] Yang D, Ming W, Shi H, Zhang L and Du M H 2016 Chem. Mater.28 4349 [4] Kumbhakar P, Chowde Gowda C and Tiwary C S 2021 Front. Mater.8 721514 [5] Best Research-Cell Efficiency Chart [6] Weber D 1978 Zeitschrift für Naturforschung B33 1443 [7] Smith I C, Hoke E T, Solis-Ibarra D, McGehee M D and Karunadasa H I 2014 Angew Chem. Int. Edit.53 11232 [8] Ren H, Yu S, Chao L, Xia Y, Sun Y, Zuo S, Li F, Niu T, Yang Y, Ju H, Li B, Du H, Gao X, Zhang J, Wang J, Zhang L, Chen Y and Huang W 2020 Nat. Photon.14 154 [9] Zhang M, Zhao L, Xie J, Zhang Q, Wang X, Yaqoob N, Yin Z, Kaghazchi P, Zhang S, Li H, Zhang C, Wang L, Zhang L, Xu W and Xing J 2021 Nat. Commun.12 4890 [10] Li X, Ke W, Traoré B, Guo P, Hadar I, Kepenekian M, Even J, Katan C, Stoumpos C C, Schaller R D and Kanatzidis M G 2019 J. Am. Chem. Soc.141 12880 [11] Mao L, Ke W, Pedesseau L, Wu Y, Katan C, Even J, Wasielewski M R, Stoumpos C C and Kanatzidis M G 2018 J. Am. Chem. Soc.140 3775 [12] Mao L, Stoumpos C C and Kanatzidis M G 2019 J. Am. Chem. Soc.141 1171 [13] Shi R, Zhang Z, Fang W H and Long R 2020 J. Mater. Chem. A8 9168 [14] Na G, Li Y, Xing B, Zhang Y, He X, Saidi W A and Zhang L 2021 APL Materials9 111105 [15] Ummadisingu A, Mishra A, Kubicki D J, LaGrange T, Dučinskas A, Siczek M, Bury W, Milić J V, Grätzel M and Emsley L 2021 Small18 2104287 [16] Zeng J, He X, Liang S J, Liu E, Sun Y, Pan C, Wang Y, Cao T, Liu X, Wang C, Zhang L, Yan S, Su G, Wang Z, Watanabe K, Taniguchi T, Singh D J, Zhang L and Miao F 2018 Nano Lett.18 7538 [17] Mao L, Kennard R M, Traore B, Ke W, Katan C, Even J, Chabinyc M L, Stoumpos C C and Kanatzidis M G 2019 Chem5 2593 [18] Mao L, Ke W, Pedesseau L, Wu Y, Katan C, Even J, Wasielewski M R, Stoumpos C C and Kanatzidis M G 2018 J. Am. Chem. Soc.140 3775 [19] Vasileiadou E S, Wang B, Spanopoulos I, Hadar I, Navrotsky A and Kanatzidis M G 2021 J. Am. Chem. Soc.143 2523 [20] Zheng Y, Niu T, Qiu J, Chao L, Li B, Yang Y, Li Q, Lin C, Gao X, Zhang C, Xia Y, Chen Y and Huang W 2019 Solar RRL3 1900090 [21] Wang H, Qin Z, Xie J, Zhao S, Liu K, Guo X, Li G, Lu X, Yan K and Xu J 2020 Small16 2003098 [22] Yang L, Chen Y, Wang X, Deng J, Wang W, Ding X, Yang W and Yao J 2021 J. Phys. Chem. C125 24096 [23] Li C, Ma Y, Xiao Y, Shen L and Ding L 2020 Info. Mat.2 1247 [24] Blöchl P E 1994 Phys. Rev. B50 17953 [25] Li R, Cheng Y and Huang W 2018 Small14 1802091 [26] Wieghold S, Bieber A S, VanOrman Z A and Nienhaus L 2019 J. Phys. Chem. Lett.10 3806 [27] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett.77 3865 [28] Klimeš J, Bowler D R and Michaelides A 2009 J. Phys.:Condens. Matter22 022201 [29] Zhao X G, Zhou K, Xing B, Zhao R, Luo S, Li T, Sun Y, Na G, Xie J, Yang X, Wang X, Wang X, He X, Lv J, Fu Y and Zhang L 2021 Sci. Bull.66 1973 [30] Madsen G K H and Singh D J 2006 Comput. Phys. Commun.175 67
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
