journal article·2024-11Open access

Structural Disorder by Octahedral Tilting in Inorganic Halide Perovskites: New Insight with Bayesian Optimization

Jingrui Li, Fang Pan, Guo‐Xu Zhang, Zenghui Liu, Hua Dong, Dawei Wang, Zhuangde Jiang, Wei Ren, Zuo‐Guang Ye, Milica Todorović, Patrick Rinke

Small Structures· Volume 5· Issue 11

Abstract

Structural disorder is common in metal‐halide perovskites and important for understanding the functional properties of these materials. First‐principles methods can address structure variation on the atomistic scale, but they are often limited by the lack of structure‐sampling schemes required to characterize the disorder. Herein, structural disorder in the benchmark inorganic halide perovskites CsPbI3 and CsPbBr3 is computationally studied in terms of the three octahedral‐tilting angles. The subsequent variations in energetics and properties are described by 3D potential‐energy surfaces (PESs) and property landscapes, delivered by Bayesian optimization as implemented in the Bayesian optimization structure search code sampling density functional theory (DFT) calculations. The rapid convergence of the PES with about 200 DFT data points in 3D searches demonstrates the power of active learning and strategic sampling with Bayesian optimization. Further analysis indicates that disorder grows with increasing temperature and reveals that the material bandgap at finite temperatures is a statistical mean over disordered structures.
Source: crossref · Quality: baseline

Research context

OpenAlex topics: Perovskite Materials and Applications · Machine Learning in Materials Science · Quantum Dots Synthesis And Properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

State Key Laboratory for Manufacturing Systems Engineering Electronic Materials Research Laboratory Key Laboratory of the Ministry of Education School of Electronic Science and Engineering Xi'an Jiaotong University Xi'an 710049 China

MIIT Key Laboratory of Critical Materials Technology for New Energy Conversion and Storage School of Chemistry and Chemical Engineering Harbin Institute of Technology Harbin 150001 China

Key Laboratory for Physical Electronics and Devices of the Ministry of Education and Shaanxi Key Lab of Information Photonic Technique School of Electronic Science and Engineering Xi'an Jiaotong University Xi'an 710049 China

School of Microelectronics and Key Lab of Micro‐Nano Electronics and System Integration of Xi'an City Xi'an Jiaotong University Xi'an 710049 China

State Key Laboratory for Manufacturing Systems Engineering & International Joint Laboratory for Micro/Nano Manufacturing and Measurement Technology Xi'an Jiaotong University Xi'an 710049 China

Department of Chemistry and 4D LABS Simon Fraser University Burnaby British Columbia V5A 1S6 Canada

Department of Mechanical and Materials Engineering University of Turku FI‐20014 Turku Finland

Department of Applied Physics Aalto University P.O.Box 11100, AALTO FI‐00076 Espoo Finland

Physics Department TUM School of Natural Sciences Technical University of Munich Garching D‐85748 Germany

Munich Data Science Institute Technical University of Munich Garching D‐85748 Germany

Funding

Natural Science Foundation of Shaanxi Province · National Natural Science Foundation of China · Academy of Finland · China Postdoctoral Science Foundation · Natural Sciences and Engineering Research Council of Canada

References (96)

Show source-provided references
1. 10.1039/c2ee03178g10.1039/c2ee03178g ↗
2. 10.1039/c3cs35524a10.1039/c3cs35524a ↗
3. 10.1038/nature1445310.1038/nature14453 ↗
4. 10.1038/s41563-019-0366-810.1038/s41563-019-0366-8 ↗
5. 10.1126/science.aaz159810.1126/science.aaz1598 ↗
6. 10.1088/2515-7655/abb01110.1088/2515-7655/abb011 ↗
7. 10.1038/s41570-020-00228-310.1038/s41570-020-00228-3 ↗
8. 10.1038/s41586-020-03072-z10.1038/s41586-020-03072-z ↗
9. 10.1557/mrs2009.7910.1557/mrs2009.79 ↗
10. 10.1016/j.pmatsci.2014.10.00210.1016/j.pmatsci.2014.10.002 ↗
11. 10.1016/j.pmatsci.2014.03.00610.1016/j.pmatsci.2014.03.006 ↗
12. 10.1021/acsenergylett.8b0150410.1021/acsenergylett.8b01504 ↗
13. 10.1126/science.aah506510.1126/science.aah5065 ↗
14. 10.1002/aenm.20160236610.1002/aenm.201602366 ↗
15. 10.1002/adma.20180669210.1002/adma.201806692 ↗
16. 10.1002/anie.20220130010.1002/anie.202201300 ↗
17. 10.1021/acs.accounts.5b0022910.1021/acs.accounts.5b00229 ↗
18. 10.1021/acsnano.8b0026710.1021/acsnano.8b00267 ↗
19. 10.1103/PhysRevLett.122.22570110.1103/PhysRevLett.122.225701 ↗
20. 10.1103/PhysRevB.99.10410510.1103/PhysRevB.99.104105 ↗
21. 10.1002/adfm.20190949610.1002/adfm.201909496 ↗
22. 10.1103/PhysRevB.92.20120510.1103/PhysRevB.92.201205 ↗
23. Yang R. X. · J. Phys. Chem. Lett. · 2020 · 152 · 024703
24. 10.1021/acsami.1c2309910.1021/acsami.1c23099 ↗
25. 10.1126/science.220.4598.67110.1126/science.220.4598.671 ↗
26. 10.1103/PhysRevLett.95.05550110.1103/PhysRevLett.95.055501 ↗
27. 10.1103/RevModPhys.87.89710.1103/RevModPhys.87.897 ↗
28. 10.1016/0010-4655(86)90093-710.1016/0010-4655(86)90093-7 ↗
29. 10.1126/science.110408510.1126/science.1104085 ↗
30. 10.1088/2515-7639/ab084b10.1088/2515-7639/ab084b ↗
31. 10.1038/s41524-019-0221-010.1038/s41524-019-0221-0 ↗
32. 10.1002/advs.20190080810.1002/advs.201900808 ↗
33. 10.1002/adma.20190276510.1002/adma.201902765 ↗
34. 10.1038/s41578-021-00340-w10.1038/s41578-021-00340-w ↗
35. 10.1103/PhysRevLett.104.13640310.1103/PhysRevLett.104.136403 ↗
36. 10.1088/0953-8984/26/18/18300110.1088/0953-8984/26/18/183001 ↗
37. 10.1103/PhysRevB.78.06410210.1103/PhysRevB.78.064102 ↗
38. 10.1016/j.cpc.2012.05.00810.1016/j.cpc.2012.05.008 ↗
39. 10.1103/PhysRevLett.111.13550110.1103/PhysRevLett.111.135501 ↗
40. 10.1103/PhysRevMaterials.2.01380310.1103/PhysRevMaterials.2.013803 ↗
41. 10.1021/acs.jpca.8b0016010.1021/acs.jpca.8b00160 ↗
42. 10.1103/PhysRevLett.124.08610210.1103/PhysRevLett.124.086102 ↗
43. 10.1103/PhysRevB.102.07542710.1103/PhysRevB.102.075427 ↗
44. 10.1103/PhysRevB.103.17411410.1103/PhysRevB.103.174114 ↗
45. 10.1039/D2DD00072E10.1039/D2DD00072E ↗
46. 10.1103/PhysRevLett.108.05830110.1103/PhysRevLett.108.058301 ↗
47. 10.1021/acs.jpcc.6b1090810.1021/acs.jpcc.6b10908 ↗
48. 10.1038/s41467-020-18556-910.1038/s41467-020-18556-9 ↗
49. 10.1007/978-3-030-40245-7_1410.1007/978-3-030-40245-7_14 ↗
50. 10.1038/s41524-020-0283-z10.1038/s41524-020-0283-z ↗
51. 10.1063/5.007124910.1063/5.0071249 ↗
52. 10.1021/acs.chemrev.0c0111110.1021/acs.chemrev.0c01111 ↗
53. 10.1039/D2DD00016D10.1039/D2DD00016D ↗
54. 10.1038/s41524-019-0175-210.1038/s41524-019-0175-2 ↗
55. 10.1021/acs.jctc.0c0064810.1021/acs.jctc.0c00648 ↗
56. 10.1002/advs.20200099210.1002/advs.202000992 ↗
57. 10.3762/bjnano.11.14010.3762/bjnano.11.140 ↗
58. 10.1002/adfm.20201085310.1002/adfm.202010853 ↗
59. 10.1021/acsami.1c2178510.1021/acsami.1c21785 ↗
60. 10.1021/acsenergylett.2c0166110.1021/acsenergylett.2c01661 ↗
61. 10.1002/adma.20220942210.1002/adma.202209422 ↗
62. 10.1088/2632-2153/abee5910.1088/2632-2153/abee59 ↗
63. 10.1103/PhysRevMaterials.6.11380110.1103/PhysRevMaterials.6.113801 ↗
64. 10.1016/j.matt.2021.01.00810.1016/j.matt.2021.01.008 ↗
65. 10.1021/acssuschemeng.2c0189510.1021/acssuschemeng.2c01895 ↗
66. 10.1063/1.509887110.1063/1.5098871 ↗
67. 10.1107/S056774087200797610.1107/S0567740872007976 ↗
68. 10.1021/ja301539s10.1021/ja301539s ↗
69. 10.1021/cg400645t10.1021/cg400645t ↗
70. 10.1038/s41467-019-11087-y10.1038/s41467-019-11087-y ↗
71. 10.1107/S056773947500163510.1107/S0567739475001635 ↗
72. 10.1107/S010876819601071310.1107/S0108768196010713 ↗
73. 10.1107/S010876819601205010.1107/S0108768196012050 ↗
74. 10.1088/0953-8984/25/17/17590210.1088/0953-8984/25/17/175902 ↗
75. 10.1088/1361-648X/ab7f6a10.1088/1361-648X/ab7f6a ↗
76. Rasmussen C. E. · 2006
77. Gutmann M. U. · J. Mach. Learn. Res. · 2016 · 17 · 1
78. E.Brochu V. M.Cora N.de Freitas arXiv:1012.2599 2010.
79. 10.1103/PhysRevLett.100.13640610.1103/PhysRevLett.100.136406 ↗
80. 10.1016/j.cpc.2015.01.00310.1016/j.cpc.2015.01.003 ↗
81. 10.1016/j.cpc.2009.06.02210.1016/j.cpc.2009.06.022 ↗
82. 10.1016/j.jcp.2009.08.00810.1016/j.jcp.2009.08.008 ↗
83. 10.1088/1367-2630/14/5/05302010.1088/1367-2630/14/5/053020 ↗
84. 10.1016/j.cpc.2015.02.02110.1016/j.cpc.2015.02.021 ↗
85. 10.1021/acs.jpclett.7b0242310.1021/acs.jpclett.7b02423 ↗
86. 10.1103/PhysRevLett.119.14550110.1103/PhysRevLett.119.145501 ↗
87. 10.1063/5.003544810.1063/5.0035448 ↗
88. 10.1063/1.46605910.1063/1.466059 ↗
89. 10.1038/s41524-017-0048-510.1038/s41524-017-0048-5 ↗
90. 10.1557/mrs.2018.20810.1557/mrs.2018.208 ↗
91. 10.1126/science.aav868010.1126/science.aav8680 ↗
92. 10.1143/JPSJ.37.139310.1143/JPSJ.37.1393 ↗
93. 10.1039/c3ee43822h10.1039/c3ee43822h ↗
94. 10.1039/C5TA06398A10.1039/C5TA06398A ↗
95. 10.1021/acs.jpclett.0c0029510.1021/acs.jpclett.0c00295 ↗
96. 10.1063/1.173603410.1063/1.1736034 ↗