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Intrinsic carrier mobility of Dirac cones: the limitations of deformation potential theory
Published in The Journal of Chemical Physics, 2014
We pointed out the limitation of deformation potential theory in calculating the carrier mobility of Dirac materials, and provided a viable workflow for accurately evaluating carrier mobility dominated by acoustic phonon scattering.
Recommended citation: Z. Li, J. Wang, Z. Liu. Intrinsic carrier mobility of Dirac cones: the limitations of deformation potential theory. J. Chem. Phys., 141(14), 144107/1-9, 2014. https://doi.org/10.1063/1.4897533
Raman spectra and corresponding strain effects in graphyne and graphdiyne
Published in The Journal of Physical Chemistry C, 2016
Raman spectra and strain effects in graphyne and graphdiyne.
Recommended citation: S. Zhang, J. Wang, Z. Li, R. Zhao, L. Tong, Z. Liu, J. Zhang, Z. Liu. Raman spectra and corresponding strain effects in graphyne and graphdiyne. J. Phys. Chem. C, 120(19), 10606-10613, 2016. https://doi.org/10.1021/acs.jpcc.6b02927
Chemical vapor deposition growth of linked carbon monolayers with acetylenic scaffoldings on silver foil
Published in Advanced Materials, 2017
CVD growth of linked carbon monolayers on silver foil.
Recommended citation: R. Liu, X. Gao, J. Zhou, H. Xu, Z. Li, et al. Chemical vapor deposition growth of linked carbon monolayers with acetylenic scaffoldings on silver foil. Adv. Mater., 1604665, 2017. https://doi.org/10.1002/adma.201604665
Architecture of β-graphdiyne contained thin film using modified Glaser Hay coupling reaction for enhanced photocatalytic property of TiO2
Published in Advanced Materials, 2017
β-graphdiyne thin films for enhanced TiO2 photocatalysis.
Recommended citation: J. Li#, Z. Xie#, Y. Xiong, Z. Li, et al. Architecture of β-graphdiyne contained thin film using modified Glaser Hay coupling reaction for enhanced photocatalytic property of TiO2. Adv. Mater., 1700421, 2017. https://doi.org/10.1002/adma.201700421
Movement of Dirac points and band gaps in graphyne under rotating strain
Published in Nano Research, 2017
In Dirac materials, we pointed out the movement behaviour of Dirac points under rotating strain.
Recommended citation: Z. Li, Z. Liu, Z. Liu. Movement of Dirac points and band gaps in graphyne under rotating strain. Nano Res., 10(6), 2005-2020, 2017. https://doi.org/10.1007/s12274-016-1388-z
Anisotropic carrier mobility in two-dimensional materials with tilted Dirac cones: theory and application
Published in Physical Chemistry Chemical Physics, 2017
Theory of anisotropic carrier mobility in 2D materials with tilted Dirac cones.
Recommended citation: T. Cheng#, H. Lang#, Z. Li, Z. Liu, Z. Liu. Anisotropic carrier mobility in two-dimensional materials with tilted Dirac cones: theory and application. Phys. Chem. Chem. Phys., 19, 23942-23950, 2017. https://doi.org/10.1039/C7CP03736H
Monitoring local strain vector in atomic-layered MoSe2 by second-harmonic generation
Published in Nano Letters, 2017
I performed tensor analysis for the SHG signal evolution in strained MoSe2, which predicted the experimentally observed behaviour.
Recommended citation: J. Liang#, J. Zhang#, Z. Li#, et al. Monitoring local strain vector in atomic-layered MoSe2 by second-harmonic generation. Nano Lett., 17(12), 7539-7543, 2017. https://doi.org/10.1021/acs.nanolett.7b03476
Growth of defect-engineered graphene on manganese oxides for Li-ion storage
Published in Energy Storage Materials, 2018
Defect-engineered graphene for Li-ion storage.
Recommended citation: K. Chen, F. Zhang, J. Sun, Z. Li, et al. Growth of defect-engineered graphene on manganese oxides for Li-ion storage. Energy Storage Mater., 12, 110-118, 2018. https://doi.org/10.1016/j.ensm.2018.01.019
Recent progress in Pb-free stable inorganic double halide perovskites
Published in Journal of Semiconductors, 2018
We summarized the research status of lead-free inorganic double halide perovskites.
Recommended citation: Z. Li, W.-J. Yin. Recent progress in Pb-free stable inorganic double halide perovskites. J. Semicond., 39(7), 2018. https://doi.org/10.1088/1674-4926/39/7/071001
Nanostructured Bi2S3 encapsulated within three-dimensional N-doped graphene as active and flexible anodes for sodium-ion batteries
Published in Nano Research, 2018
Nanostructured materials for sodium-ion batteries.
Recommended citation: C. Lu#, Z. Li#, L. Yu, et al. Nanostructured Bi2S3 encapsulated within three-dimensional N-doped graphene as active and flexible anodes for sodium-ion batteries. Nano Res., 11(9), 4614-4626, 2018. https://doi.org/10.1007/s12274-018-2059-6
Low-temperature heteroepitaxy of 2D PbI2/Graphene for large-area flexible photodetectors
Published in Advanced Materials, 2018
Heteroepitaxy of PbI2/Graphene for photodetectors.
Recommended citation: J. Zhang, Y. Huang, Z. Tan, et al. Low-temperature heteroepitaxy of 2D PbI2/Graphene for large-area flexible photodetectors. Adv. Mater., 1803194, 2018. https://doi.org/10.1002/adma.201803194
Rationalizing perovskites data for machine learning and materials design
Published in The Journal of Physical Chemistry Letters, 2018
We pointed out the importance of “data cleaning” before applying machine learning.
Recommended citation: Q. Xu, Z. Li, M. Liu, W.-J. Yin. Rationalizing perovskites data for machine learning and materials design. J. Phys. Chem. Lett., 9, 6948-6954, 2018. https://doi.org/10.1021/acs.jpclett.8b02913
Perspective of machine learning in material design
Published in Chinese Science Bulletin, 2019
Perspective on machine learning for materials design.
Recommended citation: Z. Sun, Z. Li, G. Chen, Q. Xu, Z. Hou, W.-J. Yin. Perspective of machine learning in material design. Chin. Sci. Bulletin, 2019.
Oxide perovskites, double perovskites and derivatives for electrocatalysis, photocatalysis, and photovoltaics
Published in Energy & Environmental Science, 2019
Review of oxide perovskites for energy applications.
Recommended citation: W.-J. Yin#, B. Weng#, J. Ge#, Q. Sun, Z. Li, Y. Yan. Oxide perovskites, double perovskites and derivatives for electrocatalysis, photocatalysis, and photovoltaics. Energy Environ. Sci., 12, 442-462, 2019. https://doi.org/10.1039/C8EE01574K
Thermodynamic stability landscape of halide double perovskite via high-throughput computing and machine learning
Published in Advanced Functional Materials, 2019
We creatively combined machine learning algorithm with high-throughput computing for efficiently finding the stable double halide perovskites. This work got highlighted in ACS Energy Lett. in 2023.
Recommended citation: Z. Li, Q. Xu, Q. Sun, Z. Hou, W.-J. Yin. Thermodynamic stability landscape of halide double perovskite via high-throughput computing and machine learning. Adv. Funct. Mater., 1807280, 2019. https://doi.org/10.1002/adfm.201807280
Superhydrophilic graphdiyne accelerates interfacial mass/electron transportation to boost electrocatalytic and photoelectrocatalytic water oxidation activity
Published in Advanced Functional Materials, 2019
Graphdiyne for water oxidation catalysis.
Recommended citation: J. Li, X. Gao, Z. Li, et al. Superhydrophilic graphdiyne accelerates interfacial mass/electron transportation to boost electrocatalytic and photoelectrocatalytic water oxidation activity. Adv. Funct. Mater., 1808079, 2019. https://doi.org/10.1002/adfm.201808079
Copper-containing carbon feedstock for growing super-clean graphene
Published in Journal of the American Chemical Society, 2019
Development of copper-containing feedstock for high-quality graphene growth.
Recommended citation: K. Jia#, J. Zhang#, L. Lin#, Z. Li, et al. Copper-containing carbon feedstock for growing super-clean graphene. J. Am. Chem. Soc., 141, 7670-7674, 2019. https://doi.org/10.1021/jacs.9b02068
Large-area synthesis of superclean graphene via selective etching of amorphous carbon with carbon dioxide
Published in Angewandte Chemie International Edition, 2019
Large-area synthesis of superclean graphene using CO2 etching.
Recommended citation: J. Zhang#, K. Jia#, L. Lin#, et al. Large-area synthesis of superclean graphene via selective etching of amorphous carbon with carbon dioxide. Angew. Chem. Int. Ed., 58, 1-6, 2019. https://doi.org/10.1002/anie.201905672
Plasmon-free surface-enhanced raman spectroscopy using metallic 2D materials
Published in ACS Nano, 2019
Surface-enhanced Raman spectroscopy using 2D materials.
Recommended citation: X. Song, Y. Wang, F. Zhao, et al. Plasmon-free surface-enhanced raman spectroscopy using metallic 2D materials. ACS Nano, 13(7), 8312-8319, 2019. https://doi.org/10.1021/acsnano.9b03761
PECVD-derived graphene nanowall/lithium composite anodes towards highly stable lithium metal batteries
Published in Energy Storage Materials, 2019
Development of graphene nanowall composites for lithium metal batteries.
Recommended citation: Z. Hu#, Z. Li#, Z. Xia, et al. PECVD-derived graphene nanowall/lithium composite anodes towards highly stable lithium metal batteries. Energy Storage Mater., 22, 29-29, 2019. https://doi.org/10.1016/j.ensm.2019.04.025
Confining MOF-derived SnSe Nanoplatelets in nitrogen-doped graphene cages via direct CVD for durable sodium ion storage
Published in Nano Research, 2019
MOF-derived SnSe nanoplatelets for sodium ion batteries.
Recommended citation: C. Lu#, Z. Li#, Z. Xia, et al. Confining MOF-derived SnSe Nanoplatelets in nitrogen-doped graphene cages via direct CVD for durable sodium ion storage. Nano Res., 12, 3051-3058, 2019. https://doi.org/10.1007/s12274-019-2550-4
Coordination assembly of 2D ordered organic metal chalcogenides with widely tunable electronic band gaps
Published in Nature Communications, 2020
Study of 2D organic metal chalcogenides with tunable band gaps.
Recommended citation: Y. Li, X. Jiang, Z. Fu, Q. Huang, G.-E. Wang, W.-H. Deng, C. Wang, Z. Li, W.-J. Yin, B. Chen, G. Xu. Coordination assembly of 2D ordered organic metal chalcogenides with widely tunable electronic band gaps. Nat. Comm., 11, 261, 2020. https://doi.org/10.1038/s41467-019-14136-8
Bayesian optimization based on a unified figure of merit for accelerated materials screening: a case study of halide perovskites
Published in Science China Materials, 2020
Bayesian optimization for accelerated materials screening.
Recommended citation: X. Chen, C. Wang, Z. Li, Z. Hou, W.-J. Yin. Bayesian optimization based on a unified figure of merit for accelerated materials screening: a case study of halide perovskites. Sci. China Mater., 63, 1024-1035, 2020. https://doi.org/10.1007/s40843-019-1255-4
Hexagonal stacking faults act as hole-blocking layers in lead halide perovskites
Published in ACS Energy Letters, 2020
We modelled the carrier transport barriers in perovskite stacking faults.
Recommended citation: J.-S. Park, Z. Li, J. N. Wilson, W.-J. Yin, A. Walsh. Hexagonal stacking faults act as hole-blocking layers in lead halide perovskites. ACS Energy Lett., 5, 2231-2233, 2020. https://doi.org/10.1021/acsenergylett.0c00740
Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density
Published in National Science Review, 2020
P-type doping strategy for cathode design.
Recommended citation: Z. Wang, D. Wang, Z. Zou, T. Song, D. Ni, Z. Li, et al. Efficient potential-tuning strategy through p-type doping for designing cathodes with ultrahigh energy density. Natl Sci. Rev., 7, 11, 1768-1775, 2020. https://doi.org/10.1093/nsr/nwaa065
Evolutionary exploration of polytypism in lead halide perovskites
Published in Chemical Science, 2021
We creatively combined evolutionary algorithm with Ising-type Hamiltonian for efficiently finding the stable and meta-stable polytypes.
Recommended citation: Z. Li, J.-S. Park, A. Walsh. Evolutionary exploration of polytypism in lead halide perovskites. Chem. Sci., 12, 12165-12173, 2021. https://doi.org/10.1039/D1SC02238E
Secondary bonding channel design induces intercalation pseudocapacitance toward ultrahigh-capacity and high-rate organic electrodes
Published in Advanced Materials, 2021
Design of secondary bonding channels for organic electrodes.
Recommended citation: Z. Hu, X. Zhao, Z. Li, et al. Secondary bonding channel design induces intercalation pseudocapacitance toward ultrahigh-capacity and high-rate organic electrodes. Adv. Mater., 2104039, 2021. https://doi.org/10.1002/adma.202104039
Lone pair driven anisotropy in antimony chalcogenide semiconductors
Published in Physical Chemistry Chemical Physics, 2022
Study of anisotropic properties in antimony chalcogenides.
Recommended citation: X. Wang, Z. Li, S. R. Kavanagh, A. M. Ganose, A. Walsh. Lone pair driven anisotropy in antimony chalcogenide semiconductors. Phys. Chem. Chem. Phys., 24, 7195-7202, 2022. https://doi.org/10.1039/D1CP05373F
Inhomogeneous Defect Distributions in Mixed-Polytype Metal Halide Perovskites
Published in ACS Energy Letters, 2023
We reported the inhomogeneous defect distribution in perovskite due to the formation of polytypes.
Recommended citation: Y. Woo, Z. Li, Y.-K. Jung, J.-S. Park, A. Walsh. Inhomogeneous Defect Distributions in Mixed-Polytype Metal Halide Perovskites. ACS Energy Lett., 8, 356-360, 2023. https://doi.org/10.1021/acsenergylett.2c02306
From cubic to hexagonal: electronic trends across metal halide perovskite polytypes
Published in The Journal of Physical Chemistry C, 2023
We reported the impact from materials polytypism on Fermi surface and electronic band gap.
Recommended citation: Z. Li, J.-S. Park, A. M. Ganose, A. Walsh. From cubic to hexagonal: electronic trends across metal halide perovskite polytypes. J. Phys. Chem. C, 127, 12695-12701, 2023. https://doi.org/10.1021/acs.jpcc.3c02212
Structural dynamics toolkit for metal halide perovskites
Published in The Journal of Physical Chemistry C, 2023
A toolkit for analyzing structural dynamics in metal halide perovskites.
Recommended citation: L. Xia, W. Baldwin, J. Klarbring, Z. Li, G. Csányi, A. Walsh. Structural dynamics toolkit for metal halide perovskites. J. Phys. Chem. C, 127, 19141-19151, 2023. https://doi.org/10.1021/acs.jpcc.3c03377
Molecularly engineered self-assembled monolayers as effective hole-selective layers for organic solar cells
Published in ACS Applied Energy Materials, 2024
I modelled the morphology of self-assembled monolayers for OPV.
Recommended citation: M. Li#, Z. Li#, H. Fu, et al. Molecularly engineered self-assembled monolayers as effective hole-selective layers for organic solar cells. ACS Appl. Energy Mater., 7, 1306-1312, 2024. https://doi.org/10.1021/acsaem.3c02781
A hole-selective self-assembled monolayer for both efficient perovskite and organic solar cells
Published in Langmuir, 2024
We demonstrated a SAM that works effectively for both perovskite and organic solar cells.
Recommended citation: M. Li#, Z. Li#, M. Liu, et al. A hole-selective self-assembled monolayer for both efficient perovskite and organic Solar Cells. Langmuir, 40, 4772-4778, 2024. https://doi.org/10.1021/acs.langmuir.3c03610
Stoichiometry-tunable synthesis and magnetic property exploration of two-dimensional chromium selenides
Published in ACS Nano, 2024
Computational study of 2D chromium selenides magnetic properties.
Recommended citation: F. Cui, K. He, S. Wu, H. Zhang, Y. Lu, Z. Li, et al. Stoichiometry-tunable synthesis and magnetic property exploration of two-dimensional chromium selenides. ACS Nano, 18, 6276-6285, 2024. https://doi.org/10.1021/acsnano.3c12095
Has generative artificial intelligence solved inverse materials design?
Published in Matter, 2024
We summarized the current state-of-the-art generative models in materials science.
Recommended citation: H. Park, Z. Li, A. Walsh. Has generative artificial intelligence solved inverse materials design? Matter, 7, 2355-2367, 2024. https://doi.org/10.1016/j.matt.2024.05.017
Dual oxidation suppression in lead-free perovskites for low-threshold and long-lifespan lasing
Published in Advanced Materials, 2025
We modelled the role of biuret molecule in suppressing the oxidation of Sn2+ from Bader charge and ELF calculations.
Recommended citation: Y. Li, Z. Li, Y. Han, et al. Dual oxidation suppression in lead-free perovskites for low-threshold and long-lifespan lasing. Adv. Mater., 2418931, 2025. https://doi.org/10.1002/adma.202418931
Thermodynamics of Sulfur Vacancy Formation in the Chalcogenide Perovskite BaZrS3
Published in The Journal of Physical Chemistry C, 2025
A materials modelling methodology/workflow for sulfides growth was developed in this work.
Recommended citation: Z. Li, A. Walsh. Thermodynamics of Sulfur Vacancy Formation in the Chalcogenide Perovskite BaZrS3. J. Phys. Chem. C, 2025. https://pubs.acs.org/doi/full/10.1021/acs.jpcc.5c00828
Platonic representation of foundation machine learning interatomic potentials
Published in arXiv preprint, 2025
We demonstrate that independently developed machine learning interatomic potentials exhibit consistent geometric organization of atomic environments.
Recommended citation: Z. Li, A. Walsh. Platonic representation of foundation machine learning interatomic potentials. arXiv:2512.05349, 2025. https://arxiv.org/abs/2512.05349
talks
Evolutionary exploration of halide perovskite polytypes
Published:
Oral presentation on evolutionary exploration of halide perovskite polytypes.
Atomic scale insights into metal halide perovskite
Published:
Invited speaker on atomic-scale insights into metal halide perovskites.
Data-driven materials design
Published:
Invited speaker on data-driven materials design, with Taylor Sparks.
Towards chemical accuracy for materials thermodynamics
Published:
Invited speaker on achieving chemical accuracy for materials thermodynamics.
Defect control and ab initio thermodynamics for synthesizing chalcogenide perovskite
Published:
Oral presentation on defect control and ab initio thermodynamics for chalcogenide perovskite synthesis.
Metastable transition metal dichalcogenides from machine learning force fields
Published:
Oral presentation on machine learning force fields for metastable transition metal dichalcogenides.
AI4Matter
Published:
Invited talk at Nanyang Technological University on AI for materials science.
AI for Discovery and Research Automation
Published:
Invited speaker at the AI for Discovery and Research Automation conference organized by Nature Communications and Nature Machine Intelligence.
Machine Learning for Science 2025
Published:
Invited speaker at the Machine Learning for Science 2025 symposium, part of the World Young Scientist Summit.
2025 1st InnoCORE Symposium: AI for Energy System - from Materials to Automatization
Published:
Invited talk at the 1st InnoCORE Symposium on AI for Energy Systems.