GaN/Surface-modified graphitic carbon nitride heterojunction: Promising photocatalytic hydrogen evolution materials

Grätzel, 2011, Photoelectrochemical cells. In materials for sustainable energy: a collection of peer-reviewed research and review articles from nature publishing group, Nature, 26 Chu, 2012, Opportunities and challenges for a sustainable energy future, Nature, 488, 294, 10.1038/nature11475 Lu, 2016, 2D transition-metal-dichalcogenide-nanosheet-based composites for photocatalytic and electrocatalytic hydrogen evolution reactions, Adv Mater, 28, 1917, 10.1002/adma.201503270 Cheng, 2020, Enhanced photocatalytic performance of tungsten-based photocatalysts for degradation of volatile organic compounds: a review, Tungsten, 2, 1 Shahid, 2020, Electronic and photocatalytic performance of boron phosphide-blue phosphorene vdW heterostructures, Appl Surf Sci, 523, 146483, 10.1016/j.apsusc.2020.146483 Li, 2021, Phosphating-induced charge transfer on CoO/CoP interface for alkaline H2 evolution, Chin Chem Lett Fujishima, 1972, Electrochemical photolysis of water at a semiconductor electrode, Nature, 238, 37, 10.1038/238037a0 Xu, 2021, Type-II CeO2 (111)/hBN vdW heterojunction for enhanced photocatalytic hydrogen evolution: a first principles study, Int J Hydrogen Energy Huang, 2021, Two-dimensional PtSe2/hBN vdW heterojunction as photoelectrocatalyst for the solar-driven oxygen evolution reaction: a first principles study, Appl Surf Sci, 570, 151207, 10.1016/j.apsusc.2021.151207 Zeng, 2021, Z-scheme systems of ASi2N4 (A=Mo or W) for photocatalytic water splitting and nanogenerators, Tungsten, 1 Lakhi, 2017, Mesoporous carbon nitrides: synthesis, functionalization, and applications, Chem Soc Rev, 46, 72, 10.1039/C6CS00532B Lyth, 2010, Electrochemical oxygen reduction activity of carbon nitride supported on carbon black, J Electrochem Soc, 158, B194, 10.1149/1.3519365 Chen, 2021, Effective solar driven H2 production by Mn0.5Cd0.5Se/g-C3N4 S-scheme heterojunction photocatalysts, Int J Hydrogen Energy Makaremi, 2018, Band engineering of carbon nitride monolayers by N-type, P-type, and isoelectronic doping for photocatalytic applications, ACS Appl Mater Interfaces, 10, 11143, 10.1021/acsami.8b01729 Mu, 2019, High thermal boundary conductance across bonded heterogeneous GaN–SiC interfaces, ACS Appl Mater Interfaces, 11, 33428, 10.1021/acsami.9b10106 Fang, 2018, Interfacial electronic states and self-formed P–N junctions in hydrogenated MoS2/SiC heterostructure, J Mater Chem C, 6, 4523, 10.1039/C8TC00742J Sanders, 2017, Electronic and optical properties of two-dimensional GaN from first-principles, Nano Lett, 17, 7345, 10.1021/acs.nanolett.7b03003 Attia, 2019, Tunable electronic and optical properties of new two-dimensional GaN/BAs van der Waals heterostructures with the potential for photovoltaic applications, Chem Phys Lett, 728, 124, 10.1016/j.cplett.2019.05.005 Bafekry, 2019, Two-dimensional carbon nitride (2dcn) nanosheets: tuning of novel electronic and magnetic properties by hydrogenation, atom substitution and defect engineering, J Appl Phys, 126, 215104, 10.1063/1.5120525 Chen, 2018, Prediction of two-dimensional nodal-line semimetals in a carbon nitride covalent network, J Mater Chem A, 6, 11252, 10.1039/C8TA02555J Ghashghaee, 2020, Conductivity tuning of charged triazine and heptazine graphitic carbon nitride (g-C3N4) quantum dots via nonmetal (B, O, S, P) doping: DFT calculations, J Phys Chem Solid, 141, 109422, 10.1016/j.jpcs.2020.109422 Yan, 2009, Photodegradation performance of G-C3N4 fabricated by directly heating melamine, Langmuir, 25, 10397, 10.1021/la900923z Thomas, 2008, Graphitic carbon nitride materials: variation of structure and morphology and their use as metal-free catalysts, J Mater Chem, 18, 4893, 10.1039/b800274f Ortega, 1995, Relative stability of hexagonal and planar structures of hypothetical C3N4 solids, Phys Rev B, 51, 2624, 10.1103/PhysRevB.51.2624 Chu, 2020, Influence of P, S, O-doping on g-C3N4 for hydrogel formation and photocatalysis: an experimental and theoretical study, Carbon, 10.1016/j.carbon.2020.07.053 Liang, 2020, In-situ self-assembly construction of hollow tubular g-C3N4 isotype heterojunction for enhanced visible-light photocatalysis: experiments and theories, J Hazard Mater, 401 Zheng, 2011, Nanoporous graphitic-C3N4@ carbon metal-free electrocatalysts for highly efficient oxygen reduction, J Am Chem Soc, 133, 20116, 10.1021/ja209206c Zheng, 2012, Graphitic carbon nitride materials: controllable synthesis and applications in fuel cells and photocatalysis, Energy Environ Sci, 5, 6717, 10.1039/c2ee03479d Chen, 2021, Length-independent multifunctional device based on penta-tetra-pentagonal molecule: a first-principles study, J Mater Chem C, 9, 3652, 10.1039/D0TC05488G Liao, 2019, Semiconductor polymeric graphitic carbon nitride photocatalysts: the “holy grail” for photocatalytic hydrogen evolution reaction under visible light, Energy Environ Sci Mahmood, 2015, Nitrogenated holey two-dimensional structures, Nat Commun, 6, 1, 10.1038/ncomms7486 Guan, 2017, Tunable structural, electronic, and optical properties of layered two-dimensional C2N and MoS2 van der Waals heterostructure as photovoltaic material, J Phys Chem C, 121, 3654, 10.1021/acs.jpcc.6b12681 Xu, 2015, Two-dimensional graphene-like C2N: an experimentally available porous membrane for hydrogen purification, Phys Chem Chem Phys, 17, 15115, 10.1039/C5CP01789K Panigrahi, 2020, Selective decoration of nitrogenated holey graphene (C2N) with titanium clusters for enhanced hydrogen storage application, Int J Hydrogen Energy, 46, 10 Li, 2015, Efficient helium separation of graphitic carbon nitride membrane, Carbon, 95, 51, 10.1016/j.carbon.2015.08.013 Wang, 2018 Lin, 2021, Enhanced optical absorption and photocatalytic water splitting of g-C3N4/TiO2 heterostructure through C&B codoping: a hybrid DFT study, Int J Hydrogen Energy, 46, 14, 10.1016/j.ijhydene.2020.12.114 Zhang, 2021, 2D materials bridging experiments and computations for electro/photocatalysis, Adv Energy Mater, 2003841 Xu, 2019, Technology, rationally designed 2D/2D SiC/g-C3N4 photocatalysts for hydrogen production, Catal Sci Technol, 9, 3896, 10.1039/C9CY00329K Xu, 2020, 2D layered SiC/C2N van der Waals type-II heterostructure: a visible-light-driven photocatalyst for water splitting, New J Chem, 44, 15439, 10.1039/D0NJ02877K Dong, 2021, Electronic structures and transport properties of low-dimensional GaN nanoderivatives: a first-principles study, Appl Surf Sci, 561, 150038, 10.1016/j.apsusc.2021.150038 Luo, 2021, A review of perfect absorbers based on the two dimensional materials in the visible and near-infrared regimes, J Phys D: Appl Phys, 55 Liao, 2014, Design of high-efficiency visible-light photocatalysts for water splitting: MoS2/aln (GaN) heterostructures, J Phys Chem C, 118, 17594, 10.1021/jp5038014 Wang, 2018, Tunable photocatalytic properties of Gan-based two-dimensional heterostructures, Phys Status Solidi B Basic Res, 255, 1800133, 10.1002/pssb.201800133 Tang, 2021, Ga-doped Pd/CeO2 model catalysts for CO oxidation reactivity: a density functional theory study, Appl Surf Sci, 151655 Wang, 2019, Thickness-dependent phase stability and electronic properties of Gan nanosheets and MoS2/GaN van der Waals heterostructures, J Phys Chem C, 123, 3861, 10.1021/acs.jpcc.8b10915 Kresse, 1996, Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput Mater Sci, 6, 15, 10.1016/0927-0256(96)00008-0 Kresse, 1999, From ultrasoft pseudopotentials to the projector augmented-wave method, Phys Rev B, 59, 1758, 10.1103/PhysRevB.59.1758 Perdew, 1996, Generalized gradient approximation made simple, Phys Rev Lett, 77, 3865, 10.1103/PhysRevLett.77.3865 Grimme, 2010, A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu, J Chem Phys, 132, 154104, 10.1063/1.3382344 Monkhorst, 1976, Special points for brillouin-zone integrations, Phys Rev B, 13, 5188, 10.1103/PhysRevB.13.5188 Grimme, 2006, Semiempirical Gga-type density functional constructed with a long-range dispersion correction, J Comput Chem, 27, 1787, 10.1002/jcc.20495 Heyd, 2003, Hybrid functionals based on a screened coulomb potential, J Chem Phys, 118, 8207, 10.1063/1.1564060 Bardeen, 1950, Deformation potentials and mobilities in non-polar crystals, Phys Rev, 80, 72, 10.1103/PhysRev.80.72 Bruzzone, 2011, Ab-initio simulations of deformation potentials and electron mobility in chemically modified graphene and two-dimensional hexagonal boron-nitride, Appl Phys Lett, 90, 222108, 10.1063/1.3665183 Takagi, 1994, On the universality of inversion layer mobility in Si MOSFET's: Part I-effects of substrate impurity concentration, IEEE Trans Electron Dev, 41, 2357, 10.1109/16.337449 Xi, 2012, First-principles prediction of charge mobility in carbon and organic nanomaterials, Nanoscale, 4, 4348, 10.1039/c2nr30585b Zhu, 2017, First principle investigation of halogen-doped monolayer G-C3N4 photocatalyst, Appl Catal B, 207, 27, 10.1016/j.apcatb.2017.02.020 Cheng, 2020, A systematic investigation of the catalytic performances of monolayer carbon nitride nanosheets C1− XNX, Phys Chem Chem Phys, 22, 6772, 10.1039/D0CP00319K Ma, 2016, 3d transition metal embedded C2N monolayers as promising single-atom catalysts: a first-principles study, Carbon, 105, 463, 10.1016/j.carbon.2016.04.059 Xu, 2012, Band gap of C3N4 in the Gw approximation, Int J Hydrogen Energy, 37, 11072, 10.1016/j.ijhydene.2012.04.138 Cui, 2016, Design, electronic and optical properties of titanium-doped GaN nanowires, Mater Des, 96, 409, 10.1016/j.matdes.2016.02.050 Chen, 2013, Interlayer interactions in graphites, Sci Rep, 3, 1, 10.1038/srep03046 Wu, 2012, Visible-light-absorption in graphitic C3N4 bilayer: enhanced by interlayer coupling, J Phys Chem Lett, 3, 3330, 10.1021/jz301536k Luo, 2020, A MoSSe/blue phosphorene vdw heterostructure with energy conversion efficiency of 19.9% for photocatalytic water splitting, Semicond Sci Technol, 35, 125008, 10.1088/1361-6641/abba40 Wang, 2020, Tuning the electronic structure of NiSe2 nanosheets by Mn dopant for hydrogen evolution reaction, Int J Hydrogen Energy, 45, 12237e43