MnPSe3 Monolayer: A Promising 2D Visible‐Light Photohydrolytic Catalyst with High Carrier Mobility

Generalized Gradient Approximation Made Simple

Perdew, J. P., Burke, K., & Ernzerhof, M. (1996) · Physical Review Letters · doi:10.1103/physrevlett.77.3865 · Cited by 215,824

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set

Kresse, G., & Furthmüller, J. (1996) · Physical Review B · doi:10.1103/physrevb.54.11169 · Cited by 123,652

From ultrasoft pseudopotentials to the projector augmented-wave method

Kresse, G., & Joubert, D. (1999) · Physical Review B · doi:10.1103/physrevb.59.1758 · Cited by 85,307

Electric Field Effect in Atomically Thin Carbon Films

Novoselov, K. S., Geim, A. K., Morozov, S. V., Jiang, D., Zhang, Y., Dubonos, S. V., Grigorieva, I. V., & Firsov, A. A. (2004) · Science · doi:10.1126/science.1102896 · Cited by 66,834

A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu

Grimme, S., Antony, J., Ehrlich, S., & Krieg, H. (2010) · The Journal of Chemical Physics · doi:10.1063/1.3382344 · Cited by 59,686

Effect of the damping function in dispersion corrected density functional theory

Grimme, S., Ehrlich, S., & Goerigk, L. (2011) · Journal of Computational Chemistry · doi:10.1002/jcc.21759 · Cited by 28,221

Hybrid functionals based on a screened Coulomb potential

Heyd, J., Scuseria, G. E., & Ernzerhof, M. (2003) · The Journal of Chemical Physics · doi:10.1063/1.1564060 · Cited by 19,629

Electronics and optoelectronics of two-dimensional transition metal dichalcogenides

Wang, Q. H., Kalantar-Zadeh, K., Kis, A., Coleman, J. N., & Strano, M. S. (2012) · Nature Nanotechnology · doi:10.1038/nnano.2012.193 · Cited by 16,374

Photoelectrochemical cells

Grätzel, M. (2001) · Nature · doi:10.1038/35104607 · Cited by 12,687

A metal-free polymeric photocatalyst for hydrogen production from water under visible light

Wang, X., Maeda, K., Thomas, A., Takanabe, K., Xin, G., Carlsson, J. M., Domen, K., & Antonietti, M. (2009) · Nature Materials · doi:10.1038/nmat2317 · Cited by 12,532

Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2

Naguib, M., Kurtoglu, M., Presser, V., Lu, J., Niu, J., Heon, M., Hultman, L., Gogotsi, Y., & Barsoum, M. W. (2011) · Advanced Materials · doi:10.1002/adma.201102306 · Cited by 11,855

First-principles simulation: ideas, illustrations and the CASTEP code

Segall, M. D., Lindan, P. J. D., Probert, M. J., Pickard, C. J., Hasnip, P. J., Clark, S. J., & Payne, M. C. (2002) · Journal of Physics: Condensed Matter · doi:10.1088/0953-8984/14/11/301 · Cited by 11,853

Van der Waals heterostructures

Geim, A. K., & Grigorieva, I. V. (2013) · Nature · doi:10.1038/nature12385 · Cited by 10,875

Heterogeneous photocatalyst materials for water splitting

Kudo, A., & Miseki, Y. (2009) · Chem. Soc. Rev. · doi:10.1039/b800489g · Cited by 10,585

Black phosphorus field-effect transistors

Li, L., Yu, Y., Ye, G. J., Ge, Q., Ou, X., Wu, H., Feng, D., Chen, X. H., & Zhang, Y. (2014) · Nature Nanotechnology · doi:10.1038/nnano.2014.35 · Cited by 8,413

25th Anniversary Article: MXenes: A New Family of Two‐Dimensional Materials

Naguib, M., Mochalin, V. N., Barsoum, M. W., & Gogotsi, Y. (2014) · Advanced Materials · doi:10.1002/adma.201304138 · Cited by 6,414

Recent advances in semiconductors for photocatalytic and photoelectrochemical water splitting

Hisatomi, T., Kubota, J., & Domen, K. (2014) · Chem. Soc. Rev. · doi:10.1039/c3cs60378d · Cited by 4,580

Silicene: Compelling Experimental Evidence for Graphenelike Two-Dimensional Silicon

Vogt, P., De Padova, P., Quaresima, C., Avila, J., Frantzeskakis, E., Asensio, M. C., Resta, A., Ealet, B., & Le Lay, G. (2012) · Physical Review Letters · doi:10.1103/physrevlett.108.155501 · Cited by 3,903

Deformation Potentials and Mobilities in Non-Polar Crystals

Bardeen, J., & Shockley, W. (1950) · Physical Review · doi:10.1103/physrev.80.72 · Cited by 3,881

Earth-abundant cocatalysts for semiconductor-based photocatalytic water splitting

Ran, J., Zhang, J., Yu, J., Jaroniec, M., & Qiao, S. Z. (2014) · Chem. Soc. Rev. · doi:10.1039/c3cs60425j · Cited by 2,529

Synergetic Effect of MoS2 and Graphene as Cocatalysts for Enhanced Photocatalytic H2 Production Activity of TiO2 Nanoparticles

Xiang, Q., Yu, J., & Jaroniec, M. (2012) · Journal of the American Chemical Society · doi:10.1021/ja302846n · Cited by 2,360

Single‐Layer Semiconducting Nanosheets: High‐Yield Preparation and Device Fabrication

Zeng, Z., Yin, Z., Huang, X., Li, H., He, Q., Lu, G., Boey, F., & Zhang, H. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201106004 · Cited by 1,773

Fast and Broadband Photoresponse of Few-Layer Black Phosphorus Field-Effect Transistors

Buscema, M., Groenendijk, D. J., Blanter, S. I., Steele, G. A., van der Zant, H. S. J., & Castellanos-Gomez, A. (2014) · Nano Letters · doi:10.1021/nl5008085 · Cited by 1,656

Graphitic Carbon Nitride Polymers toward Sustainable Photoredox Catalysis

Zheng, Y., Lin, L., Wang, B., & Wang, X. (2015) · Angewandte Chemie International Edition · doi:10.1002/anie.201501788 · Cited by 1,432

Porous P-doped graphitic carbon nitride nanosheets for synergistically enhanced visible-light photocatalytic H2production

Ran, J., Ma, T. Y., Gao, G., Du, X.-W., & Qiao, S. Z. (2015) · Energy & Environmental Science · doi:10.1039/c5ee02650d · Cited by 1,326

Electronic structure, chemical bonding, and optical properties of paraelectric BaTiO 3

Saha, S., Sinha, T. P., & Mookerjee, A. (2000) · Physical review. B, Condensed matter · doi:10.1103/physrevb.62.8828 · Cited by 1,289

Orbital-dependent density functionals: Theory and applications

Kümmel, S., & Kronik, L. (2008) · Reviews of Modern Physics · doi:10.1103/revmodphys.80.3 · Cited by 1,223

Fabrication of a Freestanding Boron Nitride Single Layer and Its Defect Assignments

Jin, C., Lin, F., Suenaga, K., & Iijima, S. (2009) · Physical Review Letters · doi:10.1103/physrevlett.102.195505 · Cited by 1,152

Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons

Zacharia, R., Ulbricht, H., & Hertel, T. (2004) · Physical Review B · doi:10.1103/physrevb.69.155406 · Cited by 1,131

Hysteresis in Single-Layer MoS2 Field Effect Transistors

Late, D. J., Liu, B., Matte, H. S. S. R., Dravid, V. P., & Rao, C. N. R. (2012) · ACS Nano · doi:10.1021/nn301572c · Cited by 1,123

Stability and Exfoliation of Germanane: A Germanium Graphane Analogue

Bianco, E., Butler, S., Jiang, S., Restrepo, O. D., Windl, W., & Goldberger, J. E. (2013) · ACS Nano · doi:10.1021/nn4009406 · Cited by 1,092

Two-dimensional covalent carbon nitride nanosheets: synthesis, functionalization, and applications

Zhang, J., Chen, Y., & Wang, X. (2015) · Energy & Environmental Science · doi:10.1039/c5ee01895a · Cited by 1,011

Recent advances in MXene: Preparation, properties, and applications

Lei, J.-C., Zhang, X., & Zhou, Z. (2015) · Frontiers of Physics · doi:10.1007/s11467-015-0493-x · Cited by 999

Polarity-Reversed Robust Carrier Mobility in Monolayer MoS2 Nanoribbons

Cai, Y., Zhang, G., & Zhang, Y.-W. (2014) · Journal of the American Chemical Society · doi:10.1021/ja4109787 · Cited by 959

A Mixed‐Solvent Strategy for Efficient Exfoliation of Inorganic Graphene Analogues

Zhou, K., Mao, N., Wang, H., Peng, Y., & Zhang, H. (2011) · Angewandte Chemie International Edition · doi:10.1002/anie.201105364 · Cited by 929

Nature of Electronic States in Atomically Thin MoS2 Field-Effect Transistors

Ghatak, S., Pal, A. N., & Ghosh, A. (2011) · ACS Nano · doi:10.1021/nn202852j · Cited by 865

Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting

Zhuang, H. L., & Hennig, R. G. (2013) · Chemistry of Materials · doi:10.1021/cm401661x · Cited by 844

Computational Screening of 2D Materials for Photocatalysis

Singh, A. K., Mathew, K., Zhuang, H. L., & Hennig, R. G. (2015) · The Journal of Physical Chemistry Letters · doi:10.1021/jz502646d · Cited by 827

“White Graphenes”: Boron Nitride Nanoribbons via Boron Nitride Nanotube Unwrapping

Zeng, H., Zhi, C., Zhang, Z., Wei, X., Wang, X., Guo, W., Bando, Y., & Golberg, D. (2010) · Nano Letters · doi:10.1021/nl103251m · Cited by 775

Charge Transfer Equilibria Between Diamond and an Aqueous Oxygen Electrochemical Redox Couple

Chakrapani, V., Angus, J. C., Anderson, A. B., Wolter, S. D., Stoner, B. R., & Sumanasekera, G. U. (2007) · Science · doi:10.1126/science.1148841 · Cited by 724

Macroscopic Graphene Membranes and Their Extraordinary Stiffness

Booth, T. J., Blake, P., Nair, R. R., Jiang, D., Hill, E. W., Bangert, U., Bleloch, A., Gass, M., Novoselov, K. S., Katsnelson, M. I., et al. (2008) · Nano Letters · doi:10.1021/nl801412y · Cited by 700

2D phosphorene as a water splitting photocatalyst: fundamentals to applications

Rahman, M. Z., Kwong, C. W., Davey, K., & Qiao, S. Z. (2016) · Energy & Environmental Science · doi:10.1039/c5ee03732h · Cited by 623

Phosphorus joins the family

Churchill, H. O. H., & Jarillo-Herrero, P. (2014) · Nature Nanotechnology · doi:10.1038/nnano.2014.85 · Cited by 573

Computational Search for Single-Layer Transition-Metal Dichalcogenide Photocatalysts

Zhuang, H. L., & Hennig, R. G. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp405808a · Cited by 572

Weak Van der Waals Stacking, Wide-Range Band Gap, and Raman Study on Ultrathin Layers of Metal Phosphorus Trichalcogenides

Du, K.-Z., Wang, X.-Z., Liu, Y., Hu, P., Utama, M. I. B., Gan, C. K., Xiong, Q., & Kloc, C. (2016) · ACS Nano · doi:10.1021/acsnano.5b05927 · Cited by 569

Phosphorene excites materials scientists

Samuel Reich, E. (2014) · Nature · doi:10.1038/506019a · Cited by 545

Electronic properties of hydrogenated silicene and germanene

Houssa, M., Scalise, E., Sankaran, K., Pourtois, G., Afanas’ev, V. V., & Stesmans, A. (2011) · Applied Physics Letters · doi:10.1063/1.3595682 · Cited by 464

Half-Metallicity in MnPSe3 Exfoliated Nanosheet with Carrier Doping

Li, X., Wu, X., & Yang, J. (2014) · Journal of the American Chemical Society · doi:10.1021/ja505097m · Cited by 433

Obtaining Two-Dimensional Electron Gas in Free Space without Resorting to Electron Doping: An Electride Based Design

Zhao, S., Li, Z., & Yang, J. (2014) · Journal of the American Chemical Society · doi:10.1021/ja5065125 · Cited by 353

Stable semiconductor black phosphorus (BP)@titanium dioxide (TiO2) hybrid photocatalysts

Uk Lee, H., Lee, S. C., Won, J., Son, B.-C., Choi, S., Kim, Y., Park, S. Y., Kim, H.-S., Lee, Y.-C., & Lee, J. (2015) · Scientific Reports · doi:10.1038/srep08691 · Cited by 278

Ternary NiS/ZnxCd1‐xS/Reduced Graphene Oxide Nanocomposites for Enhanced Solar Photocatalytic H2‐Production Activity

Zhang, J., Qi, L., Ran, J., Yu, J., & Qiao, S. Z. (2014) · Advanced Energy Materials · doi:10.1002/aenm.201301925 · Cited by 265

Shell-engineering of hollow g-C3N4 nanospheres via copolymerization for photocatalytic hydrogen evolution

Zheng, D., Pang, C., Liu, Y., & Wang, X. (2015) · Chemical Communications · doi:10.1039/c5cc03143e · Cited by 255

Post-annealing reinforced hollow carbon nitride nanospheres for hydrogen photosynthesis

Zheng, D., Huang, C., & Wang, X. (2015) · Nanoscale · doi:10.1039/c4nr06011c · Cited by 216

Ab initio Force-Constant Method for Phonon Dispersions in Alkali Metals

Frank, W., Elsässer, C., & Fähnle, M. (1995) · Physical Review Letters · doi:10.1103/physrevlett.74.1791 · Cited by 207

Stable Si-based pentagonal monolayers: high carrier mobilities and applications in photocatalytic water splitting

Li, X., Dai, Y., Li, M., Wei, W., & Huang, B. (2015) · Journal of Materials Chemistry A · doi:10.1039/c5ta05770a · Cited by 163

Phosphorene: what can we know from computations?

Jing, Y., Zhang, X., & Zhou, Z. (2016) · WIREs Computational Molecular Science · doi:10.1002/wcms.1234 · Cited by 162

The function-led design of Z-scheme photocatalytic systems based on hollow carbon nitride semiconductors

Zheng, D., Pang, C., & Wang, X. (2015) · Chemical Communications · doi:10.1039/c5cc07867a · Cited by 151

Diverse and tunable electronic structures of single-layer metal phosphorus trichalcogenides for photocatalytic water splitting

Liu, J., Li, X., Wang, D., Lau, W., Peng, P., & Liu, L. (2014) · The Journal of Chemical Physics · doi:10.1063/1.4863695 · Cited by 127

The stabilities and electronic structures of single-layer bismuth oxyhalides for photocatalytic water splitting

Zhang, X., Li, B., Wang, J., Yuan, Y. H., Qiujie, Z., Gao, Z., Liu, L., & Chen, L. (2014) · Physical Chemistry Chemical Physics · doi:10.1039/c4cp03166k · Cited by 125

The Rise of Two-Dimensional Materials

Dubertret, B., Heine, T., & Terrones, M. (2015) · Accounts of Chemical Research · doi:10.1021/ar5004434 · Cited by 117

Single-layer Group-IVB nitride halides as promising photocatalysts

Liu, J., Li, X., Wang, D., Liu, H., Peng, P., & Liu, L. (2014) · Journal of Materials Chemistry A · doi:10.1039/c3ta15431a · Cited by 116

Simulation Evidence of Hexagonal‐to‐Tetragonal ZnSe Structure Transition: A Monolayer Material with a Wide‐Range Tunable Direct Bandgap

Li, L., Li, P., Lü, N., Dai, J., & Zeng, X. C. (2015) · Advanced Science · doi:10.1002/advs.201500290 · Cited by 59

Recent Progress in Energy‐Driven Water Splitting

Tee, S. Y., Win, K. Y., Teo, W. S., Koh, L., Liu, S., Teng, C. P., & Han, M. (2017) · Advanced Science · doi:10.1002/advs.201600337 · Cited by 962

Wide Band Gap Chalcogenide Semiconductors

Woods-Robinson, R., Han, Y., Zhang, H., Ablekim, T., Khan, I., Persson, K. A., & Zakutayev, A. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00600 · Cited by 513

Material Design for Photocatalytic Water Splitting from a Theoretical Perspective

Fu, C., Wu, X., & Yang, J. (2018) · Advanced Materials · doi:10.1002/adma.201802106 · Cited by 426

High‐Performance Ultraviolet Photodetector Based on a Few‐Layered 2D NiPS3 Nanosheet

Chu, J., Wang, F., Yin, L., Lei, L., Yan, C., Wang, F., Wen, Y., Wang, Z., Jiang, C., Feng, L., et al. (2017) · Advanced Functional Materials · doi:10.1002/adfm.201701342 · Cited by 293

Two-dimensional III2-VI3 materials: Promising photocatalysts for overall water splitting under infrared light spectrum

Zhao, P., Ma, Y., Lv, X., Li, M., Huang, B., & Dai, Y. (2018) · Nano Energy · doi:10.1016/j.nanoen.2018.07.010 · Cited by 285