Chin. Phys. Lett.  2022, Vol. 39 Issue (4): 046101    DOI: 10.1088/0256-307X/39/4/046101
CONDENSED MATTER: STRUCTURE, MECHANICAL AND THERMAL PROPERTIES |
Defects in Statically Unstable Solids: The Case for Cubic Perovskite $\alpha$-CsPbI$_3$
Xiaowei Wu1†, Chen Ming1†, Jing Shi2†, Han Wang3, Damien West4, Shengbai Zhang4, and Yi-Yang Sun1*
1State Key Laboratory of High Performance Ceramics and Superfine Microstructure, Shanghai Institute of Ceramics, Chinese Academy of Sciences, Shanghai 201899, China
2Department of Physics, Jiangxi Normal University, Nanchang 330022, China
3Chemical Sciences Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA
4Department of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Troy, New York 12180, USA
Cite this article:   
Xiaowei Wu, Chen Ming, Jing Shi et al  2022 Chin. Phys. Lett. 39 046101
Download: PDF(1629KB)   PDF(mobile)(1740KB)   HTML
Export: BibTeX | EndNote | Reference Manager | ProCite | RefWorks
Abstract High-temperature phases of solids are often dynamically stable only. First-principles study of point defects in such solids at 0 K is prohibited by their static instability, which results in random structures of the defect-containing supercell so that the total energy of the supercell is randomly affected by structural distortions far away from the defect. Taking cubic perovskite $\alpha$-CsPbI$_3$ as an example, we first present the problem incurred by the static instability and then propose an approach based on molecular dynamics to carry out ensemble average for tackling the problem. Within affordable simulation time, we obtain converged defect ionization energies, which are unattainable by a standard approach and allow us to evaluate its defect tolerance property. Our work paves the way for studying defects in statically unstable solids.
Received: 24 December 2021      Express Letter Published: 10 March 2022
PACS:  61.72.-y (Defects and impurities in crystals; microstructure)  
  31.15.es (Applications of density-functional theory (e.g., to electronic structure and stability; defect formation; dielectric properties, susceptibilities; viscoelastic coefficients; Rydberg transition frequencies))  
  61.72.Bb (Theories and models of crystal defects)  
  74.62.Dh (Effects of crystal defects, doping and substitution)  
TRENDMD:   
URL:  
http://cpl.iphy.ac.cn/10.1088/0256-307X/39/4/046101       OR      http://cpl.iphy.ac.cn/Y2022/V39/I4/046101
Service
E-mail this article
E-mail Alert
RSS
Articles by authors
Xiaowei Wu
Chen Ming
Jing Shi
Han Wang
Damien West
Shengbai Zhang
and Yi-Yang Sun
[1] Eperon G E, Paternò G M, Sutton R J, Zampetti A, Haghighirad A A, Cacialli F, and Snaith H J 2015 J. Mater. Chem. A 3 19688
[2] Swarnkar A, Marshall A R, Sanehira E M, Chernomordik B D, Moore D T, Christians J A, Chakrabarti T, and Luther J M 2016 Science 354 92
[3] Liang J, Wang C, Wang Y, Xu Z, Lu Z, Ma Y, Zhu H, Hu Y, Xiao C, Yi X et al. 2016 J. Am. Chem. Soc. 138 15829
[4] Wang Y, Zhang T, Kan M, and Zhao Y 2018 J. Am. Chem. Soc. 140 12345
[5] Nedelcu G, Protesescu L, Yakunin S, Bodnarchuk M I, Grotevent M J, and Kovalenko M V 2015 Nano Lett. 15 5635
[6] Song J, Li J, Li X, Xu L, Dong Y, and Zeng H 2015 Adv. Mater. 27 7162
[7] Zhang X, Lin H, Huang H, Reckmeier C, Zhang Y, Choy W C H, and Rogach A L 2016 Nano Lett. 16 1415
[8] Protesescu L, Yakunin S, Bodnarchuk M I, Krieg F, Caputo R, Hendon C H, Yang R X, Walsh A, and Kovalenko M V 2015 Nano Lett. 15 3692
[9] Yoon S M, Min H, Kim J B, Kim G, Lee K S, and Seok S I 2021 Joule 5 183
[10] Wang Y, Chen Y, Zhang T, Wang X, and Zhao Y 2020 Adv. Mater. 32 2001025
[11] Xiang W, Liu S F, and Tress W 2021 Energy & Environ. Sci. 14 2090
[12] Trots D M and Myagkota S V 2008 J. Phys. Chem. Solids 69 2520
[13] Wang P, Zhang X, Zhou Y, Jiang Q, Ye Q, Chu Z, Li X, Yang X, Yin Z, and You J 2018 Nat. Commun. 9 2225
[14] Wang Y, Dar M I, Ono L K, Zhang T, Kan M, Li Y, Zhang L, Wang X, Yang Y, Gao X et al. 2019 Science 365 591
[15] Zhao B, Jin S F, Huang S, Liu N, Ma J Y, Xue D J, Han Q, Ding J, Ge Q Q, Feng Y et al. 2018 J. Am. Chem. Soc. 140 11716
[16] Wang K, Jin Z, Liang L, Bian H, Wang H, Feng J, Wang Q, and Liu S F 2019 Nano Energy 58 175
[17] Ye Q, Ma F, Zhao Y, Yu S, Chu Z, Gao P, Zhang X, and You J 2020 Small 16 2005246
[18] Agiorgousis M L, Sun Y Y, Zeng H, and Zhang S 2014 J. Am. Chem. Soc. 136 14570
[19] Steirer K X, Schulz P, Teeter G, Stevanovic V, Yang M, Zhu K, and Berry J J 2016 ACS Energy Lett. 1 360
[20] Yin W J, Shi T, and Yan Y 2014 Appl. Phys. Lett. 104 063903
[21] Brandt R E, Stevanović V, Ginley D S, and Buonassisi T 2015 MRS Commun. 5 265
[22] Walsh A and Zunger A 2017 Nat. Mater. 16 964
[23] Meggiolaro D, Motti S G, Mosconi E, Barker A J, Ball J, Perini C A R, Deschler F, Petrozza A, and De Angelis F 2018 Energy & Environ. Sci. 11 702
[24] Park J S, Kim S, Xie Z, and Walsh A 2018 Nat. Rev. Mater. 3 194
[25] Kang J and Wang L W 2017 J. Phys. Chem. Lett. 8 489
[26] Rakita Y, Lubomirsky I, and Cahen D 2019 Mater. Horiz. 6 1297
[27] Cohen A V, Egger D A, Rappe A M, and Kronik L 2019 J. Phys. Chem. Lett. 10 4490
[28] Gehrmann C and Egger D A 2019 Nat. Commun. 10 3141
[29] Yang R X, Skelton J M, da Silva E L, Frost J M, and Walsh A 2020 J. Chem. Phys. 152 024703
[30] Huang Y, Yin W J, and He Y 2018 J. Phys. Chem. C 122 1345
[31] Zhang X, Turiansky M E, and Van de Walle C G 2021 Cell Rep. Phys. Sci. 2 100604
[32] Zhang J, Zhong Y, and Li G 2021 J. Phys. Chem. C 125 27016
[33] Ming C, Wang H, West D, Zhang S, and Sun Y Y 2022 J. Mater. Chem. A 10 3018
[34] Kresse G and Furthmüller J 1996 Comput. Mater. Sci. 6 15
[35] Blöchl P E 1994 Phys. Rev. B 50 17953
[36] Kresse G and Joubert D 1999 Phys. Rev. B 59 1758
[37] Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, and Burke K 2008 Phys. Rev. Lett. 100 136406
[38] Nosé S 1984 Mol. Phys. 52 255
[39] Hoover W G 1985 Phys. Rev. A 31 1695
[40] Brivio F, Walker A B, and Walsh A 2013 APL Mater. 1 042111
[41] Togo A and Tanaka I 2015 Scr. Mater. 108 1
[42] Hellman O, Steneteg P, Abrikosov I A, and Simak S I 2013 Phys. Rev. B 87 104111
[43] Glazer A M 1972 Acta Crystallogr. Sect. B 28 3384
[44] Ming C, Yang K, Zeng H, Zhang S, and Sun Y Y 2020 Mater. Horiz. 7 2985
[45] Li Y, Zhang C, Zhang X, Huang D, Shen Q, Cheng Y, and Huang W 2017 Appl. Phys. Lett. 111 162106
[46] Zhang X P, Li Y N, Sun Y Y, and Zhang T 2019 Angew. Chem. Int. Ed. 58 18394
[47] Wu X, Gao W, Chai J, Ming C, Chen M, Zeng H, Zhang P, Zhang S, and Sun Y Y 2021 Sci. Chin. Mater. 64 2976
[48] Zhang X, Turiansky M E, and Van de Walle C G 2020 J. Phys. Chem. C 124 6022
[49] Du M H 2015 J. Phys. Chem. Lett. 6 1461
[50] Sun Y Y, Shi J, Lian J, Gao W, Agiorgousis M L, Zhang P, and Zhang S 2016 Nanoscale 8 6284
[51] Chen H Y, Yue Z, Ren D, Zeng H, Wei T, Zhao K, Yang R, Qiu P, Chen L, and Shi X 2019 Adv. Mater. 31 1806518
[52] Chen L, Liu J, Jiang C, Zhao K, Chen H, Shi X, Chen L, Sun C, Zhang S, Wang Y et al. 2019 Adv. Mater. 31 1804919
[53] Zhang X, Bu Z, Lin S, Chen Z, Li W, and Pei Y 2020 Joule 4 986
[54] Zhao K, Qiu P, Shi X, and Chen L 2020 Adv. Funct. Mater. 30 1903867
Related articles from Frontiers Journals
[1] Xiaoyan Sun, Huaguang Wang, Hao Feng, Zexin Zhang, and Yuqiang Ma. Observation of the Pinning-Induced Crystal-Hexatic-Glass Transition in Two-Dimensional Colloidal Suspensions[J]. Chin. Phys. Lett., 2021, 38(10): 046101
[2] Chen Qiu, Ruyue Cao, Cai-Xin Zhang, Chen Zhang, Dan Guo, Tao Shen, Zhu-You Liu, Yu-Ying Hu, Fei Wang, and Hui-Xiong Deng. First-Principles Study of Intrinsic Point Defects of Monolayer GeS[J]. Chin. Phys. Lett., 2021, 38(2): 046101
[3] Yequan Chen, Ruxin Liu, Yongda Chen, Xiao Yuan, Jiai Ning, Chunchen Zhang, Liming Chen, Peng Wang, Liang He, Rong Zhang, Yongbing Xu, and Xuefeng Wang. Large-Area Freestanding Weyl Semimetal WTe$_{2}$ Membranes[J]. Chin. Phys. Lett., 2021, 38(1): 046101
[4] Xiao-Yu Zhao, Jun-Hui Huang, Zhi-Yao Zhuo, Yong-Zhou Xue, Kun Ding, Xiu-Ming Dou, Jian Liu, Bao-Quan Sun. Optical Properties of Atomic Defects in Hexagonal Boron Nitride Flakes under High Pressure[J]. Chin. Phys. Lett., 2020, 37(4): 046101
[5] Yan-Bin Sheng, Hong-Peng Zhang, Tie-Long Shen, Kong-Fang Wei, Long Kang, Rui Liu, Tong-Min Zhang, Bing-Sheng Li. Atomic Mixing Induced by Ion Irradiation of V/Cu Multilayers[J]. Chin. Phys. Lett., 2020, 37(3): 046101
[6] Yi Wang, Wensheng Lai, Jiahao Li. An Incremental Model for Defect Production upon Cascade Overlapping[J]. Chin. Phys. Lett., 2020, 37(1): 046101
[7] Hong-Yu Yu, Nan Gao, Hong-Dong Li, Xu-Ri Huang, Tian Cui. Comparative Study of Substitutional N and Substitutional P in Diamond[J]. Chin. Phys. Lett., 2019, 36(11): 046101
[8] Baoan Liu, Suye Yu, Xiangcao Li, Xin Ju. Electronic Structure and Optical Property Calculation of an Oxygen Vacancy in NH$_{4}$H$_{2}$PO$_{4}$ Crystals[J]. Chin. Phys. Lett., 2019, 36(3): 046101
[9] Li Guan, Guang-Ming Shen, Hao-Tian Ma, Guo-Qi Jia, Feng-Xue Tan, Ya-Nan Liang, Zhi-Ren Wei. Different Thermal Stabilities of Cation Point Defects in LaAlO$_{3}$ Bulk and Films[J]. Chin. Phys. Lett., 2018, 35(9): 046101
[10] Ying-Xi Niu, Xiao-Yan Tang, Ren-Xu Jia, Ling Sang, Ji-Chao Hu, Fei Yang, Jun-Min Wu, Yan Pan, Yu-Ming Zhang. Influence of Triangle Structure Defect on the Carrier Lifetime of the 4H-SiC Ultra-Thick Epilayer[J]. Chin. Phys. Lett., 2018, 35(7): 046101
[11] Shen Li, Cui-Hong Li, Bo-Wen Zhao, Yang Dong, Cong-Cong Li, Xiang-Dong Chen, Ya-Song Ge, Fang-Wen Sun. A Bright Single-Photon Source from Nitrogen-Vacancy Centers in Diamond Nanowires[J]. Chin. Phys. Lett., 2017, 34(9): 046101
[12] Xiao-Meng Zhao, Yang Zhang, Li-Jie Cui, Min Guan, Bao-Qiang Wang, Zhan-Ping Zhu, Yi-Ping Zeng. Growth and Characterization of InSb Thin Films on GaAs (001) without Any Buffer Layers by MBE[J]. Chin. Phys. Lett., 2017, 34(7): 046101
[13] Yan-Xia Ye, Xiu-Ming Dou, Kun Ding, Fu-Hua Yang, De-Sheng Jiang, Bao-Quan Sun. Fluorescence Intermittency in Monolayer WSe$_{2}$[J]. Chin. Phys. Lett., 2017, 34(7): 046101
[14] Li Guan, Feng-Xue Tan, Guo-Qi Jia, Guang-Ming Shen, Bao-Ting Liu, Xu Li. Contribution of Surface Defects to the Interface Conductivity of SrTiO$_{3}$/LaAlO$_{3}$[J]. Chin. Phys. Lett., 2016, 33(08): 046101
[15] Zhao-Jun Gong, Xiang-Dong Chen, Cong-Cong Li, Shen Li, Bo-Wen Zhao, Fang-Wen Sun. Generation of Nitrogen-Vacancy Center Pairs in Bulk Diamond by Molecular Nitrogen Implantation[J]. Chin. Phys. Lett., 2016, 33(02): 046101
Viewed
Full text


Abstract