DeePKS Model for Halide Perovskites with the Accuracy of a Hybrid Functional

Ou, Qi; Tuo, Ping; Li, Wenfei; Wang, Xiaoxu; Chen, Yixiao; Zhang, Linfeng

doi:10.1021/acs.jpcc.3c04703

DeePKS Model for Halide Perovskites with the Accuracy of a Hybrid Functional

Journal Article · 11 September 2023 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.3c04703· OSTI ID:2421253

^[1]; Tuo, Ping ^[2]; Li, Wenfei ^[2]; Wang, Xiaoxu ^[3]; ^[4]; ^[5]

AI for Science Institute, Beijing 100080, P. R. China; OSTI
AI for Science Institute, Beijing 100080, P. R. China
DP Technology, Beijing 100080, P. R. China
Program in Applied and Computational Mathematics, Princeton University, Princeton, New Jersey 08544, United States
AI for Science Institute, Beijing 100080, P. R. China; DP Technology, Beijing 100080, P. R. China

Not provided.

Research Organization:: Princeton Univ., NJ (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

DOE Contract Number:: SC0019394

OSTI ID:: 2421253

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 37 Vol. 127; ISSN 1932-7447

Publisher:: American Chemical Society

Country of Publication:: United States

Language:: English

References (62)

Progress in Upscaling Organic Photovoltaic Devices Bernardo, Gabriel; Lopes, Tânia; Lidzey, David G. Advanced Energy Materials, Vol. 11, Issue 23 https://doi.org/10.1002/aenm.202100342	journal	April 2021
Progress in Theoretical Study of Metal Halide Perovskite Solar Cell Materials Xiao, Zewen; Yan, Yanfa Advanced Energy Materials, Vol. 7, Issue 22 https://doi.org/10.1002/aenm.201701136	journal	August 2017
Ground State Energy Functional with Hartree–Fock Efficiency and Chemical Accuracy Chen, Yixiao; Zhang, Linfeng; Wang, Han The Journal of Physical Chemistry A, Vol. 124, Issue 35 https://doi.org/10.1021/acs.jpca.0c03886	journal	August 2020
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/physrevb.54.11169	journal	October 1996
Large-scale ab initio simulations based on systematically improvable atomic basis Li, Pengfei; Liu, Xiaohui; Chen, Mohan Computational Materials Science, Vol. 112 https://doi.org/10.1016/j.commatsci.2015.07.004	journal	February 2016
First-Principles Molecular Dynamics in Metal-Halide Perovskites: Contrasting Generalized Gradient Approximation and Hybrid Functionals Kaiser, Waldemar; Carignano, Marcelo; Alothman, Asma A. The Journal of Physical Chemistry Letters, Vol. 12, Issue 49 https://doi.org/10.1021/acs.jpclett.1c03428	journal	December 2021
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/physrevlett.77.3865	journal	October 1996
Implementation and Validation of Fully Relativistic GW Calculations: Spin–Orbit Coupling in Molecules, Nanocrystals, and Solids Scherpelz, Peter; Govoni, Marco; Hamada, Ikutaro Journal of Chemical Theory and Computation, Vol. 12, Issue 8 https://doi.org/10.1021/acs.jctc.6b00114	journal	July 2016
Biogas as a sustainable energy source in China: Regional development strategy application and decision making Deng, Yanfei; Xu, Jiuping; Liu, Ying Renewable and Sustainable Energy Reviews, Vol. 35 https://doi.org/10.1016/j.rser.2014.04.031	journal	July 2014
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Photovoltaic solar cell technologies: analysing the state of the art Nayak, Pabitra K.; Mahesh, Suhas; Snaith, Henry J. Nature Reviews Materials, Vol. 4, Issue 4 https://doi.org/10.1038/s41578-019-0097-0	journal	March 2019
Photovoltaic Technology: The Case for Thin-Film Solar Cells Shah, A. Science, Vol. 285, Issue 5428 https://doi.org/10.1126/science.285.5428.692	journal	July 1999
Strain Tuning of Tin–Halide and Lead–Halide Perovskites: A First-Principles Atomic and Electronic Structure Study Grote, Christopher; Berger, Robert F. The Journal of Physical Chemistry C, Vol. 119, Issue 40 https://doi.org/10.1021/acs.jpcc.5b07446	journal	September 2015
Bandgap bowing in a zero-dimensional hybrid halide perovskite derivative: spin–orbit coupling versus lattice strain Chatterjee, Soumyo; Payne, Julia; Irvine, John T. S. Journal of Materials Chemistry A, Vol. 8, Issue 8 https://doi.org/10.1039/c9ta12263j	journal	January 2020
Strong spin-orbit coupling inducing Autler-Townes effect in lead halide perovskite nanocrystals Yumoto, Go; Hirori, Hideki; Sekiguchi, Fumiya Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-23291-w	journal	May 2021
The path towards sustainable energy Chu, Steven; Cui, Yi; Liu, Nian Nature Materials, Vol. 16, Issue 1 https://doi.org/10.1038/nmat4834	journal	December 2016
Prospects for metal halide perovskite-based tandem solar cells Wang, Rui; Huang, Tianyi; Xue, Jingjing Nature Photonics, Vol. 15, Issue 6 https://doi.org/10.1038/s41566-021-00809-8	journal	May 2021
Oligomer Molecules for Efficient Organic Photovoltaics Lin, Yuze; Zhan, Xiaowei Accounts of Chemical Research, Vol. 49, Issue 2 https://doi.org/10.1021/acs.accounts.5b00363	journal	November 2015
Photovoltaic materials: Present efficiencies and future challenges Polman, A.; Knight, M.; Garnett, E. C. Science, Vol. 352, Issue 6283 https://doi.org/10.1126/science.aad4424	journal	April 2016
Opportunities and challenges for a sustainable energy future Chu, Steven; Majumdar, Arun Nature, Vol. 488, Issue 7411, p. 294-303 https://doi.org/10.1038/nature11475	journal	August 2012
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Toward Efficiency Limits of Crystalline Silicon Solar Cells: Recent Progress in High‐Efficiency Silicon Heterojunction Solar Cells Sun, Zhaoqing; Chen, Xiaoqing; He, Yongcai Advanced Energy Materials, Vol. 12, Issue 23 https://doi.org/10.1002/aenm.202200015	journal	April 2022
Bulk and surface DFT investigations of inorganic halide perovskites screened using machine learning and materials property databases Jain, Deepak; Chaube, Suryanaman; Khullar, Prerna Physical Chemistry Chemical Physics, Vol. 21, Issue 35 https://doi.org/10.1039/c9cp03240a	journal	January 2019
Surface Termination, Morphology, and Bright Photoluminescence of Cesium Lead Halide Perovskite Nanocrystals ten Brinck, Stephanie; Infante, Ivan ACS Energy Letters, Vol. 1, Issue 6 https://doi.org/10.1021/acsenergylett.6b00595	journal	November 2016
Highly Stable Inorganic Lead Halide Perovskite toward Efficient Photovoltaics Chen, Yuetian; Liu, Xiaomin; Wang, Tianfu Accounts of Chemical Research, Vol. 54, Issue 17 https://doi.org/10.1021/acs.accounts.1c00343	journal	August 2021
Recent Developments of Polymer Solar Cells with Photovoltaic Performance over 17% Jin, Jianghao; Wang, Qiao; Ma, Kaige Advanced Functional Materials, Vol. 33, Issue 14 https://doi.org/10.1002/adfm.202213324	journal	January 2023
DP-GEN: A concurrent learning platform for the generation of reliable deep learning based potential energy models Zhang, Yuzhi; Wang, Haidi; Chen, Weijie Computer Physics Communications https://doi.org/10.1016/j.cpc.2020.107206	journal	February 2020
Tin and Mixed Lead–Tin Halide Perovskite Solar Cells: Progress and their Application in Tandem Solar Cells Gu, Shuai; Lin, Renxing; Han, Qiaolei Advanced Materials https://doi.org/10.1002/adma.201907392	journal	February 2020
Structural phase transitions in SrTiO3 from deep potential molecular dynamics He, Ri; Wu, Hongyu; Zhang, Linfeng Physical Review B, Vol. 105, Issue 6 https://doi.org/10.1103/physrevb.105.064104	journal	February 2022
Über die Cäsium- und Kalium-Bleihalogenide Wells, H. L. Zeitschrift für anorganische Chemie, Vol. 3, Issue 1 https://doi.org/10.1002/zaac.18930030124	journal	January 1893
Strategy for constructing compact numerical atomic orbital basis sets by incorporating the gradients of reference wavefunctions Lin, Peize; Ren, Xinguo; He, Lixin Physical Review B, Vol. 103, Issue 23 https://doi.org/10.1103/physrevb.103.235131	journal	June 2021
DeePKS + ABACUS as a Bridge between Expensive Quantum Mechanical Models and Machine Learning Potentials Li, Wenfei; Ou, Qi; Chen, Yixiao The Journal of Physical Chemistry A, Vol. 126, Issue 49 https://doi.org/10.1021/acs.jpca.2c05000	journal	December 2022
Influence of the Dimensionality and Organic Cation on Crystal and Electronic Structure of Organometallic Halide Perovskites Gebhardt, Julian; Kim, Youngkuk; Rappe, Andrew M. The Journal of Physical Chemistry C, Vol. 121, Issue 12 https://doi.org/10.1021/acs.jpcc.7b00890	journal	March 2017
Relativistic quasiparticle self-consistent electronic structure of hybrid halide perovskite photovoltaic absorbers Brivio, Federico; Butler, Keith T.; Walsh, Aron Physical Review B, Vol. 89, Issue 15 https://doi.org/10.1103/physrevb.89.155204	journal	April 2014
Intramolecular Band Alignment and Spin–Orbit Coupling in Two-Dimensional Halide Perovskites Zhang, Linghai; Zhang, Xu; Lu, Gang The Journal of Physical Chemistry Letters, Vol. 11, Issue 17 https://doi.org/10.1021/acs.jpclett.0c02135	journal	August 2020
Passivation Properties and Formation Mechanism of Amorphous Halide Perovskite Thin Films Rigter, Susan A.; Quinn, Xueying L.; Kumar, Rishi E. Advanced Functional Materials, Vol. 31, Issue 15 https://doi.org/10.1002/adfm.202010330	journal	February 2021
Picoperovskites: The Smallest Conceivable Isolated Halide Perovskite Structures Formed within Carbon Nanotubes Kashtiban, Reza J.; Patrick, Christopher E.; Ramasse, Quentin Advanced Materials, Vol. 35, Issue 10 https://doi.org/10.1002/adma.202208575	journal	January 2023
High-efficiency crystalline silicon solar cells: status and perspectives Battaglia, Corsin; Cuevas, Andres; De Wolf, Stefaan Energy & Environmental Science, Vol. 9, Issue 5 https://doi.org/10.1039/c5ee03380b	journal	January 2016
Density Functional Theory Estimate of Halide Perovskite Band Gap: When Spin Orbit Coupling Helps Das, Tilak; Di Liberto, Giovanni; Pacchioni, Gianfranco The Journal of Physical Chemistry C, Vol. 126, Issue 4 https://doi.org/10.1021/acs.jpcc.1c09594	journal	January 2022
Halide Perovskite Photovoltaics: Background, Status, and Future Prospects Jena, Ajay Kumar; Kulkarni, Ashish; Miyasaka, Tsutomu Chemical Reviews, Vol. 119, Issue 5 https://doi.org/10.1021/acs.chemrev.8b00539	journal	March 2019
Review on Low‐Cost Counter Electrode Materials for Dye‐Sensitized Solar Cells: Effective Strategy to Improve Photovoltaic Performance Wang, Xiuwen; Zhao, Bing; Kan, Wei Advanced Materials Interfaces, Vol. 9, Issue 2 https://doi.org/10.1002/admi.202101229	journal	December 2021
Systematically improvable optimized atomic basis sets forab initiocalculations Chen, Mohan; Guo, G-C; He, Lixin Journal of Physics: Condensed Matter, Vol. 22, Issue 44 https://doi.org/10.1088/0953-8984/22/44/445501	journal	October 2010
Down‐conversion materials for organic solar cells: Progress, challenges, and perspectives Datt, Ram; Bishnoi, Swati; Lee, Harrison Ka Hin Aggregate, Vol. 3, Issue 3 https://doi.org/10.1002/agt2.185	journal	February 2022
Predictive Determination of Band Gaps of Inorganic Halide Perovskites Wiktor, Julia; Rothlisberger, Ursula; Pasquarello, Alfredo The Journal of Physical Chemistry Letters, Vol. 8, Issue 22 https://doi.org/10.1021/acs.jpclett.7b02648	journal	October 2017
Ab-initio simulations of materials using VASP: Density-functional theory and beyond Hafner, Jürgen Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.21057	journal	October 2008
Cs ₂ PbI ₂ Cl ₂ , All-Inorganic Two-Dimensional Ruddlesden–Popper Mixed Halide Perovskite with Optoelectronic Response Li, Jiangwei; Yu, Qin; He, Yihui Journal of the American Chemical Society, Vol. 140, Issue 35 https://doi.org/10.1021/jacs.8b06046	journal	August 2018
Wide‐Bandgap Organic–Inorganic Lead Halide Perovskite Solar Cells Tong, Yao; Najar, Adel; Wang, Le Advanced Science, Vol. 9, Issue 14 https://doi.org/10.1002/advs.202105085	journal	March 2022
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/physrevb.88.085117	journal	August 2013
Challenges and Perspectives toward Future Wide‐Bandgap Mixed‐Halide Perovskite Photovoltaics Xu, Fan; Zhang, Meng; Li, Zikun Advanced Energy Materials, Vol. 13, Issue 13 https://doi.org/10.1002/aenm.202203911	journal	February 2023
Renewed Prospects for Organic Photovoltaics Zhang, Guichuan; Lin, Francis R.; Qi, Feng Chemical Reviews, Vol. 122, Issue 18 https://doi.org/10.1021/acs.chemrev.1c00955	journal	August 2022
Silicon solar cells: toward the efficiency limits Andreani, Lucio Claudio; Bozzola, Angelo; Kowalczewski, Piotr Advances in Physics: X, Vol. 4, Issue 1 https://doi.org/10.1080/23746149.2018.1548305	journal	December 2018
Calculation of Berry curvature using non-orthogonal atomic orbitals Jin, Gan; Zheng, Daye; He, Lixin Journal of Physics: Condensed Matter, Vol. 33, Issue 32 https://doi.org/10.1088/1361-648x/ac05e5	journal	June 2021
DeePKS: A Comprehensive Data-Driven Approach toward Chemically Accurate Density Functional Theory Chen, Yixiao; Zhang, Linfeng; Wang, Han Journal of Chemical Theory and Computation, Vol. 17, Issue 1 https://doi.org/10.1021/acs.jctc.0c00872	journal	December 2020
Importance of Spin–Orbit Coupling in Hybrid Organic/Inorganic Perovskites for Photovoltaic Applications Even, Jacky; Pedesseau, Laurent; Jancu, Jean-Marc The Journal of Physical Chemistry Letters, Vol. 4, Issue 17 https://doi.org/10.1021/jz401532q	journal	August 2013
Exploring the Effects of Ionic Defects on the Stability of CsPbI₃ with a Deep Learning Potential Yang, Weijie; Li, Jiajia; Chen, Xuelu ChemPhysChem, Vol. 23, Issue 7 https://doi.org/10.1002/cphc.202100841	journal	February 2022
Organic Solar Cells—The Path to Commercial Success Riede, Moritz; Spoltore, Donato; Leo, Karl Advanced Energy Materials, Vol. 11, Issue 1 https://doi.org/10.1002/aenm.202002653	journal	November 2020
Tin Halide Perovskites: Progress and Challenges Yang, Wen‐Fan; Igbari, Femi; Lou, Yan‐Hui Advanced Energy Materials, Vol. 10, Issue 13 https://doi.org/10.1002/aenm.201902584	journal	April 2020
Review on dye-sensitized solar cells (DSSCs): Fundamental concepts and novel materials Gong, Jiawei; Liang, Jing; Sumathy, K. Renewable and Sustainable Energy Reviews, Vol. 16, Issue 8 https://doi.org/10.1016/j.rser.2012.04.044	journal	October 2012
Spontaneous Hybrid Nano‐Domain Behavior of the Organic–Inorganic Hybrid Perovskites Tuo, Ping; Li, Lei; Wang, Xiaoxu Advanced Functional Materials, Vol. 33, Issue 32 https://doi.org/10.1002/adfm.202301663	journal	April 2023
Ab initio molecular dynamics for open-shell transition metals Kresse, G.; Hafner, J. Physical Review B, Vol. 48, Issue 17 https://doi.org/10.1103/physrevb.48.13115	journal	November 1993
Silicon Nanowires for Photovoltaic Solar Energy Conversion Peng, Kui-Qing; Lee, Shuit-Tong Advanced Materials, Vol. 23, Issue 2 https://doi.org/10.1002/adma.201002410	journal	October 2010
A review of solar photovoltaic technologies Parida, Bhubaneswari; Iniyan, S.; Goic, Ranko Renewable and Sustainable Energy Reviews, Vol. 15, Issue 3 https://doi.org/10.1016/j.rser.2010.11.032	journal	April 2011

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DeePKS Model for Halide Perovskites with the Accuracy of a Hybrid Functional

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