Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds

Generalized Gradient Approximation Made Simple

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Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

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Van der Waals heterostructures

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Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene

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Efficient Carrier Transport in 2D Bi2O2Se/CsBi3I10 Perovskite Heterojunction Enables Highly‐Sensitive Broadband Photodetection

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Automatic Screen‐out of Ir(III) Complex Emitters by Combined Machine Learning and Computational Analysis

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Multiscale computational modeling techniques in study and design of 2D materials: recent advances, challenges, and opportunities

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Recent Progress in Two-Dimensional Magnetic Materials

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Modulation of oligonucleotide-binding dynamics on WS2 nanosheet interfaces for detection of Alzheimer's disease biomarkers

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Remote free-carrier screening to boost the mobility of Fröhlich-limited two-dimensional semiconductors

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The properties and prospects of chemically exfoliated nanosheets for quantum materials in two dimensions

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Coexistence of large out-of-plane and in-plane piezoelectricity in 2D monolayer Li-based ternary chalcogenides LiMX2

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Twist-resilient and robust ferroelectric quantum spin Hall insulators driven by van der Waals interactions

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Enhancing photocatalytic antibiotics mineralization and water oxidation via constructing interfacial electric field in plate-on-plate BiOCl/WO3 photocatalysts

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2D materials readiness for the transistor performance breakthrough

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Phonon thermal transport properties of XB 2 (X = Mg and Al) compounds: considering quantum confinement and electron–phonon interaction

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Coherent Phonons in van der Waals MoSe2/WSe2 Heterobilayers

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Anisotropic electron-hole excitation and large linear dichroism in the two-dimensional ferromagnet CrSBr with in-plane magnetization

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Surface-confined two-dimensional mass transport and crystal growth on monolayer materials

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Tribology of 2D black phosphorus – Current state-of-the-art and future potential

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Robust Half-Metallic Magnetism in Two-Dimensional Fe/MoS2

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First-Principles Mapping of the Electronic Properties of Two-Dimensional Materials for Strain-Tunable Nanoelectronics

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Challenges and perspectives for new material solutions in batteries

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Suppressing photoexcited electron–hole recombination in MoSe 2 /WSe 2 lateral heterostructures via interface-coupled state engineering: a time-domain ab initio study

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Emergence of intrinsic superconductivity in monolayer W2N3

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Advances in two-dimensional heterojunction for sophisticated memristors

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Symmetry classification of 2D materials: layer groups versus space groups

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Ultrafast control of spin interactions in honeycomb antiferromagnetic insulators

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New Sb2Te3–xSex Monolayers with High Electron Mobilities and Wide Absorption Range

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Monte Carlo Study of Electronic Transport in Monolayer InSe

Gopalan, S., Gaddemane, G., de Put, M. L. V., & Fischetti, M. V. (2019) · Materials · doi:10.3390/ma12244210 · Cited by 25

Exploring High Transition Temperature Superconductivity in a Freestanding or SrTiO3 -Supported CoSb Monolayer

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Enhanced Optical Emission from 2D InSe Bent onto Si‐Pillars

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Beyond Graphene: Low-Symmetry and Anisotropic 2D Materials

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Germanene/2D-AlP van der Waals heterostructure: Tunable structural and electronic properties

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Real-time monitoring and hydrodynamic scaling of shear exfoliated graphene

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Multiphonon diffuse scattering in solids from first principles: Application to layered crystals and two-dimensional materials

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Crystallography Open Database (COD)

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On-Surface Synthesis toward Two-Dimensional Polymers

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Hundreds of new, stable, one-dimensional materials from a generative machine learning model

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Thermodynamic and kinetic modeling of electrocatalytic reactions using a first-principles approach

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Theoretical and Experimental Investigation of 2D Hematite

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Comparison of performance limits of HOT HgCdTe photodiodes with 2D material infrared photodetectors

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Computational design of two‐dimensional magnetic materials

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Band gap opening from displacive instabilities in layered covalent-organic frameworks

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Design and performance analysis of multi-enzyme activity-doped nanozymes assisted by machine learning

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First-principles investigation of Ag-, Co-, Cr-, Cu-, Fe-, Mn-, Ni-, Pd- and Rh-hexaaminobenzene 2D metal-organic frameworks

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Giant valley splitting in a MoTe 2 /MnSe 2 van der Waals heterostructure with room-temperature ferromagnetism

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Theory of Excitons in Atomically Thin Semiconductors: Tight-Binding Approach

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First- and second-order magneto-optical effects and intrinsically anomalous transport in the two-dimensional van der Waals layered magnets CrXY (X=S,Se,Te;Y=Cl,Br,I)

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Strongly Modulated Exfoliation and Functionalization of MXenes with Rationally Designed Groups in Polymer: A Theoretical Study

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Synthesizability of transition-metal dichalcogenides: a systematic first-principles evaluation

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Growth strategy for solution-phase growth of two-dimensional nanomaterials via a unified model

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MatHub-2d: A database for transport in 2D materials and a demonstration of high-throughput computational screening for high-mobility 2D semiconducting materials

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Toward the Golden Age of Materials Informatics: Perspective and Opportunities

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Quaternary AgInP2S6: A Prospective Robust van der Waals Semiconductor for High‐Speed Photodetectors and their Application in High‐Temperature‐Proof Optical Communications

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Cataloging High‐Quality Two‐Dimensional van der Waals Materials with Flat Bands

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The Case for a Defect Genome Initiative

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Electron Localization and Mobility in Monolayer Fullerene Networks

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Josephson effects in twisted nodal superconductors

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Direct transition of a HfGeTe4 ternary transition-metal chalcogenide monolayer with a zigzag van der Waals gap

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Monolayer boron‐arsenide as a perfect anode for alkali‐based batteries with large storage capacities and fast mobilities

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Physics and chemistry of graphene. Emergentness, magnetism, mechanophysics and mechanochemistry

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Terahertz Emission on the Surface of a van der Waals Magnet CrSiTe3

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Strong phonon anharmonicity and low thermal conductivity of monolayer tin oxides driven by lone-pair electrons

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Photoinduced phases in jacutingaite monolayer

Alipourzadeh, M., Hajati, Y., & Berakdar, J. (2023) · Physical Review Research · doi:10.1103/physrevresearch.5.043263 · Cited by 22

Emerging paradigms in two-dimensional materials: Classification, synthesis, and the role of defects in electrocatalysis for water splitting and oxygen reduction reaction

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Defect engineering in two-dimensional materials for photocatalysis: A mini-review of first-principles design

Chen, Y., Li, X.-Y., & Ou, P. (2024) · Frontiers in Energy · doi:10.1007/s11708-024-0961-5 · Cited by 21

Strain-tunable optoelectronic properties and high carrier mobility in SnSe2/GaSe heterostructure for enhanced photocatalytic water splitting

Tuama, A. N., Jappor, H. R., Almayyali, A. O. M., Abass, K. H., & Al‐Qaisi, S. (2026) · Surfaces and Interfaces · doi:10.1016/j.surfin.2026.108508 · Cited by 22

Ferromagnetism in a semiconducting Janus NbSe hydride monolayer

Zhou, X., Sun, X., Zhang, Z., & Guo, W. (2018) · Journal of Materials Chemistry C · doi:10.1039/c8tc03016b · Cited by 22

Formation of Hexagonal PdSe2 for Electronics and Catalysis

Wu, Z., Lü, L., Liang, X., Dun, C., Yan, S., Mu, E., Liu, Y., & Hu, Z. (2020) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.0c00521 · Cited by 22

Nature of spin-lattice coupling in two-dimensional CrI3 and CrGeTe3

Li, J., Feng, J., Wang, P., Kan, E., & Xiang, H. (2021) · Science China Physics Mechanics and Astronomy · doi:10.1007/s11433-021-1717-9 · Cited by 22

Data-Driven Discovery of 2D Materials for Solar Water Splitting

Agarwal, A., Srinivasan, S. G., & Rai, B. (2021) · Frontiers in Materials · doi:10.3389/fmats.2021.679269 · Cited by 22

Role of the A-Element in the Structural, Mechanical, and Electronic Properties of Ti3AC2 MAX Phases

Zha, X., Ma, X., Du, S., Zhang, R. Q., Tao, R., Luo, J., & Fu, C. (2021) · Inorganic Chemistry · doi:10.1021/acs.inorgchem.1c03358 · Cited by 22

Graph-based discovery and analysis of atomic-scale one-dimensional materials

Li, S., Chen, Z., Wang, Z., Weng, M., Li, J., Zhang, M., Lü, J., Xu, K., & Pan, F. M. (2022) · National Science Review · doi:10.1093/nsr/nwac028 · Cited by 23

Machine-learning accelerated identification of exfoliable two-dimensional materials

Vahdat, M. T., Agrawal, K. V., & Pizzi, G. (2022) · Machine Learning Science and Technology · doi:10.1088/2632-2153/ac9bca · Cited by 22

High-refractive index and mechanically cleavable non-van der Waals InGaS3

Toksumakov, A. N., Ermolaev, G. A., Slavich, A. S., Doroshina, N. V., Sukhanova, E. V., Yakubovsky, D. I., Syuy, A. V., Novikov, S. M., Romanov, R. I., Markeev, A. M., et al. (2022) · npj 2D Materials and Applications · doi:10.1038/s41699-022-00359-9 · Cited by 22

Phonon thermal transport in two-dimensional PbTe monolayers via extensive molecular dynamics simulations with a neuroevolution potential

Sha, W., Dai, X., Chen, S., Yin, B., & Guo, F. (2023) · Materials Today Physics · doi:10.1016/j.mtphys.2023.101066 · Cited by 22

Control of magnetic states and spin interactions in bilayer CrCl3 with strain and electric fields: an ab initio study

Ebrahimian, A., Dyrdał, A., & Qaiumzadeh, A. (2023) · Scientific Reports · doi:10.1038/s41598-023-32598-1 · Cited by 22

Synthesis and characterization of peculiar (Sb0.2Sn0.8)0.5(Se0.9S0.1)0.5 crystal and its application as visible light photo-detector

Pathak, A. P., Doshi, Y. N., Shah, D. V., Desai, H. N., & Patel, P. B. (2023) · Journal of Crystal Growth · doi:10.1016/j.jcrysgro.2023.127308 · Cited by 22

Computational design of promising 2D electrode materials for Li-ion and Li–S battery applications

Fan, K., Tsang, Y. H., & Huang, H. (2023) · Materials Reports Energy · doi:10.1016/j.matre.2023.100213 · Cited by 23

Decisive Role of Interlayer Ionic Couplings for the Electronic Properties of Two-Dimensional Layered Electrides

Liu, S., Li, W., Kim, S. W., & Choi, J. (2019) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.9b09609 · Cited by 22

Growing field of materials informatics: databases and artificial intelligence

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Predicting anomalous quantum confinement effect in van der Waals materials

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Group-IV monochalcogenides GeS, GeSe, SnS, SnSe

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Machine learning enabled discovery of application dependent design principles for two-dimensional materials

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Electronic properties of substitutional impurities in graphenelike C2N , tg−C3N4 , and hg−C3N4

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A colloquium on the variational method applied to excitons in 2D materials

Quintela, M. F. C. M., & Peres, N. M. R. (2020) · The European Physical Journal B · doi:10.1140/epjb/e2020-10490-9 · Cited by 21

Two-dimensional materials as a stabilized interphase for the solid-state electrolyte Li 10 GeP 2 S 12 in lithium metal batteries

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Electronic, magnetic and optical properties of penta-BN2 nanoribbons: A first principles study

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