The spontaneous polarization electric field promotes the photocatalytic water splitting of GaTe/MS2 (M = Zr, Hf)

1. Electrochemical photolysis of water at a semiconductor electrode10.1038/238037a0 ↗

2. Photocatalyst releasing hydrogen from water10.1038/440295a ↗

3. Photocatalytic water splitting: quantitative approaches toward photocatalyst by design10.1021/acscatal.7b02662 ↗

4. Van der Waals heterostructures10.1038/nature12385 ↗

5. 2D materials and van der Waals heterostructures10.1126/science.aac9439 ↗

6. Janus MoSSe/WSeTe heterostructures: a direct Z-scheme photocatalyst for hydrogen evolution10.1039/C9TA06407A ↗

7. Density functional theory study of the electronic and optical properties of SnSe2/MoSe2 heterostructures under strain and electric field: implications for optoelectronic devices10.1021/acsanm.3c02635 ↗

8. An efficient GaS/XTe2 (X=W, Mo) vdW heterstructure photocatalyst for water splitting: the first-principles study10.1016/j.ijhydene.2023.09.267 ↗

9. Designing a type Ⅱ heterojunction ZnFe2O4/ZnGa2O4 for photocatalytic reaction: theoretical investigation10.1016/j.ijhydene.2024.02.009 ↗

10. Two-dimensional M2CO2/MoS2 (M= Ti, Zr and Hf) van der Waals heterostructures for overall water splitting: a density functional theory study10.1016/j.ceramint.2020.02.119 ↗

11. Construction of 2D S‐scheme heterojunction photocatalyst10.1002/adma.202310600 ↗

12. Emerging S‐scheme photocatalyst10.1002/adma.202107668 ↗

13. Two-dimensional trilayer heterostructures with cascade dual Z-schemes to achieve efficient hydrogen evolution reaction10.1039/D3TA06755F ↗

14. The g-ZnO/PtSe2 S-scheme heterojunction with controllable band structure for catalytic hydrogen production10.1016/j.ijhydene.2023.12.280 ↗

15. Smart assembly of sulfide heterojunction photocatalysts with well‐defined interfaces for direct Z‐scheme water splitting under visible light10.1002/cssc.202000344 ↗

16. Single‐atom phosphorus defects decorated CoP cocatalyst boosts photocatalytic hydrogen generation performance of Cd0.5Zn0.5S by directed separating the photogenerated carriers10.1002/smll.202300402 ↗

17. Synergizing the internal electric field and ferroelectric polarization of the BiFeO3/ZnIn2S4 Z-scheme heterojunction for photocatalytic overall water splitting10.1039/D2TA07976C ↗

18. Two-dimensional GaTe/Bi2Se3 heterostructure: a promising direct Z-scheme water splitting photocatalyst10.1063/1674-0068/cjcp2006081 ↗

19. Z-scheme SnC/HfS2 van der Waals heterojunction increases photocatalytic overall water splitting10.1088/1361-6463/ac6e9e ↗

20. A novel two-dimensional Janus TiSiGeN4 monolayer with N vacancies for efficient photocatalytic nitrogen reduction10.1039/D3CP06302J ↗

21. Two‐dimensional janus polarization functioned by mechanical force

22. Self-doped p–n junctions with high carrier concentration in 2D GaN/MoSSe heterostructures: a first-principles study10.1039/D3TA04322C ↗

23. Two-dimensional ferroelectric C2N/In2Se3 heterobilayer with tunable electronic property and photovoltaic effect10.1021/acs.langmuir.3c02297 ↗

24. Mo2CF2/WS2: two-dimensional van der waals heterostructure for overall water splitting photocatalyst from five-step screening10.1021/acs.jpclett.2c03464 ↗

25. Calcium single atom confined in nitrogen-doped carbon-coupled polyvinylidene fluoride membrane for high-performance piezocatalysis10.1021/jacs.4c03851 ↗

26. Strong interlayer excitons in PtSe2/ZrS2 van der Waals Heterobilayer10.1063/5.0039542 ↗

27. Electronic and vibrational properties of TiS2, ZrS2, and HfS2: periodic trends studied by dispersion-corrected hybrid density functional methods10.1021/acs.jpcc.8b08099 ↗

28. Electronic structures and optical properties of ZrS2 monolayer by n-and p-type doping10.1016/j.jallcom.2018.03.240 ↗

29. Construction of core-shell structured WO3@SnS2 hetero-junction as a direct Z-scheme photo-catalyst10.1016/j.jcis.2019.06.107 ↗

30. Boosting the photoelectrochemical performance of bismuth vanadate photoanode through homojunction construction10.1016/j.jcis.2023.05.097 ↗

31. In situ synthesis of chemically bonded 2D/2D covalent organic frameworks/O‐vacancy WO3 Z‐scheme heterostructure for photocatalytic overall water splitting10.1002/adma.202303649 ↗

32. Theoretical design of an InSe/GaTe vdW heterobilayer: a potential visible-light photocatalyst for water splitting10.1021/acs.jpcc.8b07692 ↗

33. Stacking effect on the electronic structures of hexagonal GaTe10.1088/1361-6463/accd7c ↗

34. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗

35. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗

36. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗

37. Semiempirical GGA‐type density functional constructed with a long‐range dispersion correction10.1002/jcc.20495 ↗

38. Ferroelectric control of magnetic anisotropy in multiferroic heterostructure EuSn2As2/In2Se310.1103/PhysRevB.110.094423 ↗

39. Hybrid functionals based on a screened Coulomb potential10.1063/1.1564060 ↗

40. Nonvolatile electrical control of magnetic anisotropy in ferromagnetic LaBr2 monolayer on ferroelectric In2Se3 substrate

41. Dipole correction for surface supercell calculations10.1103/PhysRevB.59.12301 ↗

42. Origin and regulation of triaxial magnetic anisotropy in the ferromagnetic semiconductor CrSBr monolayer10.1039/D3NR02518G ↗

43. Strain modulated electronic and photocatalytic properties of MoS2/WS2 heterostructure: A DFT study10.1021/acsaelm.2c01344 ↗

44. A type-II GaSe/HfS2 van der Waals heterostructure as promising photocatalyst with high carrier mobility10.1016/j.apsusc.2020.147607 ↗

45. Polarization and built-in electric field improve the photocatalytic overall water splitting efficiency of C2N/ZnSe heterostructures10.1016/j.ijhydene.2023.02.036 ↗

46. Ferroelectric polarization promotes a CdS/In2Se3 heterostructure for photocatalytic water splitting10.1039/D3CP05551E ↗

47. The specific definition of Janus structural materials is: anions and cations or dual-sided asymmetric particles, which refer to asymmetric particles with two or more different chemical compositions or properties on the surface. We also gave two common types of Janus structures through literature survey: In2SSe (Phys. Rev. B 97 (15) (2018) 155410；Supporting information Figure S6) and MoSSe (ACS Nano 11(8)(2017) 8192-8198；Supporting information Figure S7). Due to its asymmetry, this type of Janus structure will generate a spontaneous polarization electric field, which helps the separation of carriers within the material.

48. The developments in carbon-modified graphitic carbon nitride for photoelectrochemical water splitting: a mini review10.1007/s43673-024-00123-9 ↗

49. Tunable photocatalytic water splitting by the ferroelectric switch in a 2D AgBiP2Se6 monolayer10.1021/jacs.9b11614 ↗

50. PdSeO3 monolayer: promising inorganic 2D photocatalyst for direct overall water splitting without using sacrificial reagents and cocatalysts10.1021/jacs.8b07855 ↗

51. Intrinsic electric fields in two-dimensional materials boost the solar-to-hydrogen efficiency for photocatalytic water splitting10.1021/acs.nanolett.8b02561 ↗

52. Solar-to-hydrogen efficiency of more than 9% in photocatalytic water splitting10.1038/s41586-022-05399-1 ↗

53. Local magnetic spin mismatch promoting photocatalytic overall water splitting with exceptional solar-to-hydrogen efficiency10.1039/D1EE02222A ↗

54. Electronic properties and photocatalytic water splitting with high solar-to-hydrogen efficiency in a hBNC/Janus WSSe heterojunction: first-principles calculations10.1103/PhysRevB.107.155306 ↗

55. “Edge/Basal Plane Half-Reaction Separation” mechanism of two-dimensional materials for photocatalytic water splitting10.1021/acsenergylett.2c02811 ↗

56. Spontaneous full photocatalytic water splitting on 2D MoSe2/SnSe2 and WSe2/SnSe2 vdW heterostructures10.1039/C9NR03469B ↗

57. A rationally designed two-dimensional MoSe2/Ti2CO2 heterojunction for photocatalytic overall water splitting: Simultaneously suppressing electron–hole recombination and photo corrosion10.1039/D0SC06132H ↗

58. The polarized electric field of CdTe/B4C3 heterostructure efficiently promotes its photocatalytic overall water splitting10.1039/D3CP01870A ↗