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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

Dr. Zhenzhu Li

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