journal article·2024-02

Ab initio studies of the effects of Mn and intrinsic vacancy on the electronic, optical, water splitting properties of hematite Fe2O3 monolayer

Shan Wang, Jianfei Ren, Zilong Pan, Yanan Su, Bowen Tian, Jiying Zhang, Qingbo Wang

Optical Materials· Volume 148
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OpenAlex topics: Iron oxide chemistry and applications · Magnetic Properties and Synthesis of Ferrites · Copper-based nanomaterials and applications

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References (57)

Show source-provided references
1. New Family of Two-dimensional ternary photoelectric materials10.1021/acsami.9b00969 ↗
2. Green energy transition and sustainable development of energy firms: an assessment of renewable energy policy10.1016/j.eneco.2022.106060 ↗
3. The role of green energy deployment and economic growth in carbon dioxide emissions: evidence from the Chinese economy10.1007/s11356-022-23026-4 ↗
4. Facet-dependent photocatalytic and photoelectric properties of CQDs/TiO2 composites under visible irradiation10.1016/j.jallcom.2022.165896 ↗
5. High performance of room-temperature NbSe2 terahertz photoelectric detector10.1021/acsami.2c00175 ↗
6. Hydrogen energy storage integrated hybrid renewable energy systems: a review analysis for future research directions10.1016/j.ijhydene.2022.03.208 ↗
7. Green hydrogen production potential for Turkey with solar energy10.1016/j.ijhydene.2021.10.240 ↗
8. NIR light-activated upconversion semiconductor photocatalysts10.1039/C8NH00154E ↗
9. Near-infrared light responsive TiO2 for efficient solar energy utilization10.1002/adfm.202108977 ↗
10. Doping Zn2+ in CuS Nanoflowers into Chemically Homogeneous Zn0.49Cu0.50S1.01 Superlattice crystal structure as high-efficiency n-type photoelectric semiconductors10.1021/acsami.6b04378 ↗
11. Earth's global Ag, Al, Cr, Cu, Fe, Ni, Pb, and Zn cycles10.1029/2008GB003376 ↗
12. Toward new uses for hematite10.1126/science.1157189 ↗
13. Using hematite for photoelectrochemical water splitting: a review of current progress and challenges10.1039/C5NH00098J ↗
14. Reaction kinetics and interplay of two different surface states on hematite photoanodes for water oxidation10.1038/s41467-020-20510-8 ↗
15. One-step fabrication of TiO2@polyoxometalates@α-Fe2O3 one-dimensional tandem heterojunctions for conductometric acetone sensors10.1016/j.snb.2022.133088 ↗
16. In-situ construction of photoanode with Fe2O3/Fe3O4 heterojunction nanotube array to facilitate charge separation for efficient water splitting10.1016/j.jallcom.2022.165787 ↗
17. α-Fe2O3 as a photocatalytic material: a review10.1016/j.apcata.2015.03.023 ↗
18. Advanced hematite nanomaterials for newly emerging applications10.1039/D3SC00180F ↗
19. Sn doped alpha-Fe2O3 (Sn=0,10,20,30 wt%) photoanodes for photoelectrochemical water splitting applications10.1016/j.renene.2018.10.067 ↗
20. 2D Material Optoelectronics for information functional device applications: status and challenges10.1002/advs.202000058 ↗
21. Confinement catalysis with 2D materials for energy conversion10.1002/adma.201901996 ↗
22. Structural, electronic and optical properties of fluorinated bilayer silicene10.1016/j.optmat.2022.113418 ↗
23. A roadmap for graphene10.1038/nature11458 ↗
24. Electro-optical properties of monolayer and bilayer boron-doped C3N: tunable electronic structure via strain engineering and electric field10.1016/j.carbon.2020.06.082 ↗
25. Electronic and optical properties of passivated graphene nanomeshes: an ab initio study10.1016/j.optmat.2021.111707 ↗
26. Two-dimensional transition metal oxides and chalcogenides for advanced photocatalysis: progress, challenges, and opportunities10.1002/solr.202000403 ↗
27. Two-dimensional transition metal dichalcogenides and metal oxide hybrids for gas sensing10.1021/acssensors.8b01077 ↗
28. Two-dimensional MXenes: from morphological to optical, electric, and magnetic properties and applications10.1016/j.physrep.2019.12.006 ↗
29. Exfoliation of a non-van der Waals material from iron ore hematite10.1038/s41565-018-0134-y ↗
30. The electronic, optical and water splitting properties in two-dimensional hematite Fe2O3 semiconductors with uniaxial, biaxial strain studied by first principles
31. Structural, electronic and optical properties of the YVO4:Eu3+ red phosphor10.1016/j.optmat.2023.114151 ↗
32. Mn doping in centimeter-sized layered 2D butylammonium lead bromide (Ba2PbBr4) single crystals and their optical properties10.1021/acs.jpcc.9b01550 ↗
33. Impact of alternate Mn doping in ternary nanocomposites on their structural, optical and antimicrobial properties: comparative analysis of photocatalytic degradation and antibacterial activity10.1016/j.jenvman.2023.117706 ↗
34. A review on optical bandgap engineering in TiO2 nanostructures via doping and intrinsic vacancy modulation towards visible light applications10.1088/1361-6463/ac6135 ↗
35. Effects of irradiation defects on the electronic structure and optical properties of LiI scintillator10.1016/j.optmat.2020.110727 ↗
36. Role of the exchange-correlation functional on the structural, electronic, and optical properties of cubic and tetragonal SrTiO3 including many-body effects
37. First-principles simulation: ideas, illustrations and the CASTEP code
38. A modified self-scaling memoryless Broyden–Fletcher–Goldfarb–Shanno Method for unconstrained optimization10.1007/s10957-014-0528-4 ↗
39. Accurate DFT-D3 calculations in a small basis set10.1021/acs.jctc.7b00365 ↗
40. Brillouin-zone integration by Fourier quadrature: special points for superlattice and supercell calculations10.1103/PhysRevB.39.3168 ↗
41. Convergence and machine learning predictions of Monkhorst-Pack k-points and plane-wave cut-off in high-throughput DFT calculations10.1016/j.commatsci.2019.02.006 ↗
42. Reactivity of the Fe2O3(0001) surface for methane oxidation: a GGA + U study10.1021/acs.jpcc.6b00374 ↗
43. Probing photoexcited charge carrier trapping and defect formation in synergistic doping of SrTiO310.1021/acsaem.1c03543 ↗
44. Defect-induced optical absorption in the visible range in ZnO nanowires10.1103/PhysRevB.80.195314 ↗
45. Dirac cone, flat band and saddle point in kagome magnet YMn6Sn610.1038/s41467-021-23536-8 ↗
46. A CNH monolayer: a direct gap 2D semiconductor with anisotropic electronic and optical properties10.1039/C7TC02287E ↗
47. Boosting visible-light-driven photo-oxidation of BiOCl by promoted charge separation via vacancy engineering10.1021/acssuschemeng.8b04454 ↗
48. Optical properties of porous silicon: a first-principles study10.1103/PhysRevLett.69.1272 ↗
49. Kramers-Kronig relations in optical data inversion10.1103/PhysRevB.44.8301 ↗
50. Polarization-dependent selection rules and optical spectrum atlas of twisted bilayer graphene quantum dots
51. Influence of different morphology of carbon nanostructures on the structural and optical properties of decorated single crystalline hematite nanocubes for photoelectrochemical applications10.1016/j.apsusc.2019.143845 ↗
52. Investigation on photocatalytic mechanism of graphitic SiC (g-SiC)/MoS2 van der Waals heterostructured photocatalysts for overall water splitting10.1039/C9CP02792K ↗
53. GeP3: a small indirect band gap 2D crystal with high carrier mobility and strong interlayer quantum confinement10.1021/acs.nanolett.6b05143 ↗
54. Influence of nickel vatalyst geometry on the dissociation barriers of H2 and CH4: Ni13 versus Ni(111)10.1021/jp9003196 ↗
55. Pd single-atom decorated CdS nanocatalyst for highly efficient overall water splitting under simulated solar light10.1016/j.apcatb.2021.121000 ↗
56. Halogen-doped carbon dots on amorphous cobalt phosphide as robust electrocatalysts for overall water splitting
57. Toward practical solar-driven photocatalytic water splitting on two-dimensional MoS2 based solid-state Z-scheme and S-scheme heterostructure10.1016/j.fuel.2021.121302 ↗