Computational exploration and screening of novel Janus MA₂Z₄ (M = Sc−Zn, Y−Ag, Hf−Au; A=Si, Ge; Z=N, P) monolayers and potential application as a photocatalyst

Abstract

By high-throughput calculations, 13 thermally and environmentally stable Janus MA₂Z₄ monolayers were screened from 104 types of candidates. The 13 stable monolayers have very high charge carrier concentrations (×10¹⁵ cm⁻²), which are better than those of the well-known graphene and TaS₂. Because of their excellent conductivity, the 6 monolayers with band gaps less than 0.5 eV are identified as potential electrode materials for hydrogen evolution reaction applications. For potential applications as photoelectric or photocatalytic materials, bandgaps (E_g-HSE) higher than 0.5 eV remained, which resulted in 7 potential candidates. Based on optical absorption analysis in the visible-light range, H-HfSiGeP₄ and H-MoSiGeP₄ have higher absorption ability and optical conductivity, which is quite impressive for optoelectronic, solar cell device, and photocatalysis applications. Additionally, the transmittance coefficient of Janus MA₂Z₄ monolayers is approximately 70%−80% in the visible-light range, which implies that these monolayers show good light transmittance. For potential applications as photocatalysts, the redox potential and charge effective mass analysis indicate that H-HfSiGeP₄, H-MoSiGeP₄, T-ScSiGeN₄, and T-ZrSiGeN₄ are suitable photocatalysts for CO₂ reduction reactions. Using high-throughput identification, 13 types of new and stable Janus MA₂Z₄ monolayers were explored, and the basic properties and potential applications were investigated, which can reduce the time for experiments and provide basic data for the material genome initiative.

Graphical abstract

Keywords

Janus MA₂Z₄ / high-throughput identification / charge carrier concentration / electronic structure / optical properties

References

[1] A. Bafekry , M. Faraji , D. M. Hoat , M. Shahrokhi , M. M. Fadlallah , F. Shojaei , S. A. H. Feghhi , M. Ghergherehchi , D. Gogova . MoSi₂N₄ single-layer: A novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties. J. Phys. D, 2021, 54( 15): 155303

[2] Y. Xiao , C. Shen , W. B. Zhang . Screening and prediction of metal-doped α-borophene monolayer for nitric oxide elimination. Mater. Today Chem., 2022, 25 : 100958

[3] Y. Li , Z. Xia , Q. Yang , L. Wang , Y. Xing . Review on g-C₃N₄-based S-scheme heterojunction photocatalysts. J. Mater. Sci. Technol., 2022, 125 : 128

[4] H. Li , H. Li , Z. Wu , L. Zhu , C. Li , S. Lin , X. Zhu , Y. Sun . Realization of high-purity 1T-MoS₂ by hydrothermal synthesis through synergistic effect of nitric acid and ethanol for supercapacitors. J. Mater. Sci. Technol., 2022, 123 : 34

[5] Y. L. Hong , Z. B. Liu , L. Wang , T. Y. Zhou , W. Ma , C. Xu , S. Feng , L. Chen , M. L. Chen , D. M. Sun , X. Q. Chen , H. M. Cheng , W. C. Ren . Chemical vapor deposition of layered two-dimensional MoSi₂N₄ materials. Science, 2020, 369( 6504): 670

[6] X. M. Li , Z. Z. Lin , L. R. Cheng , X. Chen . Layered MoSi₂N₄ as electrode material of Zn-air battery. Phys. Status Solidi Rapid Res. Lett., 2022, 16( 5): 2200007

[7] C. Xiao , Z. Ma , R. Sa , Z. Cui , S. Gao , W. Du , X. Sun , Q. Li . Adsorption behavior of environmental gas molecules on pristine and defective MoSi₂N₄: Possible application as highly sensitive and reusable gas sensors. ACS Omega, 2022, 7( 10): 8706

[8] B. Ye , X. Jiang , Y. Gu , G. Yang , Y. Liu , H. Zhao , X. Yang , C. Wei , X. Zhang , N. Lu . Quantum transport of short-gate MOSFETs based on monolayer MoSi₂N₄. Phys. Chem. Chem. Phys., 2022, 24( 11): 6616

[9] C. Xiao , R. Sa , Z. Cui , S. Gao , W. Du , X. Sun , X. Zhang , Q. Li , Z. Ma . Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi₂N₄ monolayer. Appl. Surf. Sci., 2021, 563 : 150388

[10] A. Bafekry , M. Faraji , D. M. Hoat , M. Shahrokhi , M. M. Fadlallah , F. Shojaei , S. A. H. Feghhi , M. Ghergherehchi , D. Gogova . MoSi₂N₄ single-layer: A novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties. J. Phys. D, 2021, 54( 15): 155303

[11] N. Mwankemwa , H. E. Wang , T. Zhu , Q. Fan , F. Zhang , W. Zhang . First principles calculations investigation of optoelectronic properties and photocatalytic CO₂ reduction of (MoSi₂N₄)_5−n/(MoSiGeN₄)_n in-plane heterostructures. Results Phys., 2022, 37 : 105549

[12] T. Yang , J. Zhou , T. T. Song , L. Shen , Y. P. Feng , M. Yang . High-throughput identification of exfoliable two-dimensional materials with active basal planes for hydrogen evolution. ACS Energy Lett., 2020, 5( 7): 2313

[13] R. Singh , G. Bester . Hydrofluorinated graphene: Two-dimensional analog of polyvinylidene fluoride. Phys. Rev. B, 2011, 84( 15): 155427

[14] M. L. Sun , Q. Q. Ren , S. K. Wang , J. Yu , W. C. Tang . Electronic properties of Janus silicene: New direct band gap semiconductors. J. Phys. D, 2016, 49( 44): 445305

[15] R. Peng , Y. Ma , B. Huang , Y. Dai . Two-dimensional Janus PtSSe for photocatalytic water splitting under the visible or infrared light. J. Mater. Chem. A, 2019, 7( 2): 603

[16] A. Mogulkoc , Y. Mogulkoc , S. Jahangirov , E. Durgun , Characterization of Janus TiXY (X/Y = S . Se, and Te) Monolayers. J. Phys. Chem. C, 2019, 123( 49): 29922

[17] L. X. Wang , Z. Lin , Y. K. An . Tunable valley polarization, magnetic anisotropy and dipole moment for layered Janus 2H-VSSe with intrinsic room temperature ferromagnetism. J. Alloys Compd., 2021, 854 : 157141

[18] C. M. Zhang , Y. H. Nie , S. Sanvito , A. J. Du . First-principles prediction of a room-temperature ferromagnetic Janus VSSe monolayer with piezoelectricity, ferroelasticity, and large valley polarization. Nano Lett., 2019, 19( 2): 1366

[19] S. D. Guo , X. S. Guo , R. Y. Han , Y. Deng . Predicted Janus SnSSe monolayer: A comprehensive first-principles study. Phys. Chem. Chem. Phys., 2019, 21( 44): 24620

[20] Y. C. Cheng , Z. Y. Zhu , M. Tahir , U. Schwingenschlogl . Spin−orbit-induced spin splittings in polar transition metal dichalcogenide monolayers. Europhys. Lett., 2013, 102( 5): 57001

[21] A. Y. Lu , H. Y. Zhu , J. Xiao , C. P. Chuu , Y. M. Han , M. H. Chiu , C. C. Cheng , C. W. Yang , K. H. Wei , Y. M. Yang , Y. Wang , D. Sokaras , D. Nordlund , P. D. Yang , D. A. Muller , M. Y. Chou , X. Zhang , L. J. Li . Janus monolayers of transition metal dichalcogenides. Nat. Nanotechnol., 2017, 12( 8): 744

[22] Y. Guo , S. Zhou , Y. Z. Bai , J. J. Zhao . Enhanced piezoelectric effect in Janus group-III chalcogenide monolayers. Appl. Phys. Lett., 2017, 110( 16): 163102

[23] S. D. Guo , W. Q. Mu , Y. T. Zhu , R. Y. Han , W. C. Ren . Predicted septuple-atomic-layer Janus MSiGeN₄ (M = Mo and W) monolayers with Rashba spin splitting and high electron carrier mobilities. J. Mater. Chem. C, 2021, 9( 7): 2464

[24] Y. D. Yu , J. Zhou , Z. L. Guo , Z. M. Sun . Novel two-dimensional Janus MoSiGeN₄ and WSiGeN₄ as highly efficient photocatalysts for spontaneous overall water splitting. ACS Appl. Mater. Interfaces, 2021, 13( 24): 28090

[25] N. T. T. Binh , C. Q. Nguyen , T. V. Vu , C. V. Nguyen . Interfacial electronic properties and tunable contact types in graphene/Janus MoGeSiN₄ heterostructures. J. Phys. Chem. Lett., 2021, 12( 16): 3934

[26] G. Kresse , J. Furthmüller . Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 1996, 54( 16): 11169

[27] B. Hammer , L. B. Hansen , J. K. Nørskov . Improved adsorption energetics within density-functional theory using revised Perdew−Burke−Ernzerhof functionals. Phys. Rev. B, 1999, 59( 11): 7413

[28] J. P. Perdew , K. Burke , M. Ernzerhof . Generalized gradient approximation made simple. Phys. Rev. Lett., 1996, 77( 18): 3865

[29] W. Zhang , S. Chen , M. He , G. Zhu , W. Yang , Y. Tian , Z. Zhang , S. Zhang , F. Zhang , Q. Wu . Enhanced photocatalytic properties of Bi₄O₅Br₂ by Mn doping: A first principles study. Mater. Res. Express, 2018, 5( 7): 075512

[30] L. Li , W. Wang , H. Liu , X. Liu , Q. Song , S. Ren . First principles calculations of electronic band structure and optical properties of Cr-doped ZnO. J. Phys. Chem. C, 2009, 113( 19): 8460

[31] D. Ghosh , G. Periyasamy , S. K. Pati . Transition metal embedded two-dimensional C₃N₄–graphene nanocomposite: A multifunctional material. J. Phys. Chem. C, 2014, 118( 28): 15487

[32] A. J. Samuels , J. D. Carey . Molecular doping and band-gap opening of bilayer graphene. ACS Nano, 2013, 7( 3): 2790

[33] J. Bekaert , E. Khestanova , D. G. Hopkinson , J. Birkbeck , N. Clark , M. Zhu , D. A. Bandurin , R. Gorbachev , S. Fairclough , Y. Zou , M. Hamer , D. J. Terry , J. J. P. Peters , A. M. Sanchez , B. Partoens , S. J. Haigh , M. V. Milošević , I. V. Grigorieva . Enhanced superconductivity in few-layer TaS₂ due to healing by oxygenation. Nano Lett., 2020, 20( 5): 3808

[34] Z. Sun , J. Xu , N. Mwankemwa , W. Yang , X. Wu , Z. Yi , S. Chen , W. Zhang . Na, and K)-adsorbed MoSi₂N₄ monolayer: an investigation of its outstanding electronic, optical, and photocatalytic properties. Commum. Theor. Phys., 2022, 74( 1): 015503

[35] J. Robertson . High dielectric constant oxides. Eur. Phys. J. Appl. Phys., 2004, 28( 3): 265

[36] J. Wang , W. Zhang , Q. Wu , S. Gao , Y. Jin , Y. Xiao , Y. Chen . The electronic and optical properties of Au decorated( 101¯4) dolomite surface: A first principles calculations. Results Phys., 2021, 21 : 103827

[37] Z. Zhao , Z. Li , Z. Zou . Electronic structure and optical properties of monoclinic clinobisvanite BiVO₄. Phys. Chem. Chem. Phys., 2011, 13( 10): 4746

[38] W. Yu , D. Xu , T. Peng . Enhanced photocatalytic activity of g-C₃N₄ for selective CO₂ reduction to CH₃OH via facile coupling of ZnO: A direct Z-scheme mechanism. J. Mater. Chem. A, 2015, 3( 39): 19936

[39] L. Thulin , J. Guerra . Calculations of strain-modified anatase TiO₂ band structures. Phys. Rev. B, 2008, 77( 19): 195112

[40] A. Kudo , Y. Miseki . Heterogeneous photocatalyst materials for water splitting. Chem. Soc. Rev., 2009, 38( 1): 253

[41] X. Li , P. Wang , Y. Wu , Z. Liu , Q. Zhang , T. Zhang , Z. Wang , Y. Liu , Z. Zheng , B. Huang . ZnGeP₂: A near-infrared-activated photocatalyst for hydrogen production. Front. Phys., 2020, 15( 2): 23604

[42] W. Zhang , Z. Zhang , S. Kwon , F. Zhang , B. Stephen , K. K. Kim , R. Jung , S. Kwon , K. B. Chung , W. Yang . Photocatalytic improvement of Mn-adsorbed g-C₃N₄. Appl. Catal. B, 2017, 206 : 271

[43] J. Liu . Origin of high photocatalytic efficiency in monolayer g-C₃N₄/CdS heterostructure: A hybrid DFT study. J. Phys. Chem. C, 2015, 119( 51): 28417

[44] S. Chen , Y. Hu , S. Meng , X. Fu . Study on the separation mechanisms of photogenerated electrons and holes for composite photocatalysts g-C₃N₄-WO₃. Appl. Catal. B, 2014, 150– 151, 564

[45] Z. Zhou , S. Yuan , J. Wang . Theoretical progress on direct Z-scheme photocatalysis of two-dimensional heterostructures. Front. Phys., 2021, 16( 4): 43203

Electronic supplementary material

The supplementary material is available in the online version of this article at https://doi.org/10.1007/s11467-022-1199-5 and https://journal.hep.com.cn/fop/EN/pdf/10.1007/s11467-022-1199-5 and is accessible for authorized users.

CRediT authorship contribution statement

Weibin Zhang: Data Curation, Investigation, Writing. Woochul Yang, Yingkai Liu & Zhiyong Liu: Review & Editing. Fuchun Zhang: Conceptualization, Methodology.

Declaration of competing interest

The authors declare that they have no known competing financial interests or personal relationships that could have influenced the work reported in this paper.

Acknowledgements

This research was supported by the National Natural Science Foundation of China (No. 52262042) and the Starting Funds for High-level Talents from Yunnan Normal University.

RIGHTS & PERMISSIONS

2022 Higher Education Press