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 (Eg-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.
Similar content being viewed by others
References
A. Bafekry, M. Faraji, D. M. Hoat, M. Shahrokhi, M. M. Fadlallah, F. Shojaei, S. A. H. Feghhi, M. Ghergherehchi, and D. Gogova, MoSi2N4 single-layer: A novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties, J. Phys. D 54(15), 155303 (2021)
Y. Xiao, C. Shen, and W. B. Zhang, Screening and prediction of metal-doped α-borophene monolayer for nitric oxide elimination, Mater. Today Chem. 25, 100958 (2022)
Y. Li, Z. Xia, Q. Yang, L. Wang, and Y. Xing, Review on g-C3N4-based S-scheme heterojunction photocatalysts, J. Mater. Sci. Technol. 125, 128 (2022)
H. Li, H. Li, Z. Wu, L. Zhu, C. Li, S. Lin, X. Zhu, and 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. 123, 34 (2022)
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, and W. C. Ren, Chemical vapor deposition of layered two-dimensional MoSi2N4 materials, Science 369(6504), 670 (2020)
X. M. Li, Z. Z. Lin, L. R. Cheng, and X. Chen, Layered MoSi2N4 as electrode material of Zn-air battery, Phys. Status Solidi Rapid Res. Lett. 16(5), 2200007 (2022)
C. Xiao, Z. Ma, R. Sa, Z. Cui, S. Gao, W. Du, X. Sun, and Q. Li, Adsorption behavior of environmental gas molecules on pristine and defective MoSi2N4: Possible application as highly sensitive and reusable gas sensors, ACS Omega 7(10), 8706 (2022)
B. Ye, X. Jiang, Y. Gu, G. Yang, Y. Liu, H. Zhao, X. Yang, C. Wei, X. Zhang, and N. Lu, Quantum transport of short-gate MOSFETs based on monolayer MoSi2N4, Phys. Chem. Chem. Phys. 24(11), 6616 (2022)
C. Xiao, R. Sa, Z. Cui, S. Gao, W. Du, X. Sun, X. Zhang, Q. Li, and Z. Ma, Enhancing the hydrogen evolution reaction by non-precious transition metal (Non-metal) atom doping in defective MoSi2N4 monolayer, Appl. Surf. Sci. 563, 150388 (2021)
A. Bafekry, M. Faraji, D. M. Hoat, M. Shahrokhi, M. M. Fadlallah, F. Shojaei, S. A. H. Feghhi, M. Ghergherehchi, and D. Gogova, MoSi2N4 single-layer: A novel two-dimensional material with outstanding mechanical, thermal, electronic and optical properties, J. Phys. D 54(15), 155303 (2021)
N. Mwankemwa, H. E. Wang, T. Zhu, Q. Fan, F. Zhang, and W. Zhang, First principles calculations investigation of optoelectronic properties and photocatalytic CO2 reduction of (MoSi2N4)5-n/(MoSiGeN4)n in-plane heterostructures, Results Phys. 37, 105549 (2022)
T. Yang, J. Zhou, T. T. Song, L. Shen, Y. P. Feng, and M. Yang, High-throughput identification of exfoliable two-dimensional materials with active basal planes for hydrogen evolution, ACS Energy Lett. 5(7), 2313 (2020)
R. Singh and G. Bester, Hydrofluorinated graphene: Two-dimensional analog of polyvinylidene fluoride, Phys. Rev. B 84(15), 155427 (2011)
M. L. Sun, Q. Q. Ren, S. K. Wang, J. Yu, and W. C. Tang, Electronic properties of Janus silicene: New direct band gap semiconductors, J. Phys. D 49(44), 445305 (2016)
R. Peng, Y. Ma, B. Huang, and Y. Dai, Two-dimensional Janus PtSSe for photocatalytic water splitting under the visible or infrared light, J. Mater. Chem. A 7(2), 603 (2019)
A. Mogulkoc, Y. Mogulkoc, S. Jahangirov, and E. Durgun, Characterization and Stability of Janus TiXY (X/Y = S, Se, and Te) Monolayers, J. Phys. Chem. C 123(49), 29922 (2019)
L. X. Wang, Z. Lin, and Y. K. An, Tunable valley polarization, magnetic anisotropy and dipole moment for layered Janus 2H-VSSe with intrinsic room temperature ferromagnetism, J. Alloys Compd. 854, 157141 (2021)
C. M. Zhang, Y. H. Nie, S. Sanvito, and A. J. Du, First-principles prediction of a room-temperature ferromagnetic Janus VSSe monolayer with piezoelectricity, ferroelas-ticity, and large valley polarization, Nano Lett. 19(2), 1366 (2019)
S. D. Guo, X. S. Guo, R. Y. Han, and Y. Deng, Predicted Janus SnSSe monolayer: A comprehensive first-principles study, Phys. Chem. Chem. Phys. 21(44), 24620 (2019)
Y. C. Cheng, Z. Y. Zhu, M. Tahir, and U. Schwingenschlogl, Spin-orbit-induced spin splittings in polar transition metal dichalcogenide monolayers, Europhys. Lett. 102(5), 57001 (2013)
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, and L. J. Li, Janus monolayers of transition metal dichalcogenides, Nat. Nanotechnol. 12(8), 744 (2017)
Y. Guo, S. Zhou, Y. Z. Bai, and J. J. Zhao, Enhanced piezoelectric effect in Janus group-III chalcogenide monolayers, Appl. Phys. Lett. 110(16), 163102 (2017)
S. D. Guo, W. Q. Mu, Y. T. Zhu, R. Y. Han, and 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 9(7), 2464 (2021)
Y. D. Yu, J. Zhou, Z. L. Guo, and Z. M. Sun, Novel two-dimensional Janus MoSiGeN4 and WSiGeN4 as highly efficient photocatalysts for spontaneous overall water splitting, ACS Appl. Mater. Interfaces 13(24), 28090 (2021)
N. T. T. Binh, C. Q. Nguyen, T. V. Vu, and C. V. Nguyen, Interfacial electronic properties and tunable contact types in graphene/Janus MoGeSiN4 heterostructures, J. Phys. Chem. Lett. 12(16), 3934 (2021)
G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54(16), 11169 (1996)
B. Hammer, L. B. Hansen, and J. K. Nørskov, Improved adsorption energetics within density-functional theory using revised Perdew-Burke-Ernzerhof functionals, Phys. Rev. B 59(11), 7413 (1999)
J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77(18), 3865 (1996)
W. Zhang, S. Chen, M. He, G. Zhu, W. Yang, Y. Tian, Z. Zhang, S. Zhang, F. Zhang, and Q. Wu, Enhanced photocatalytic properties of Bi4O5Br2 by Mn doping: A first principles study, Mater. Res. Express 5(7), 075512 (2018)
L. Li, W. Wang, H. Liu, X. Liu, Q. Song, and S. Ren, First principles calculations of electronic band structure and optical properties of Cr-doped ZnO, J. Phys. Chem. C 113(19), 8460 (2009)
D. Ghosh, G. Periyasamy, and S. K. Pati, Transition metal embedded two-dimensional C3N4-graphene nanocomposite: A multifunctional material, J. Phys. Chem. C 118(28), 15487 (2014)
A. J. Samuels and J. D. Carey, Molecular doping and band-gap opening of bilayer graphene, ACS Nano 7(3), 2790 (2013)
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, and I. V. Grigorieva, Enhanced superconductivity in few-layer TaS2 due to healing by oxygenation, Nano Lett. 20(5), 3808 (2020)
Z. Sun, J. Xu, N. Mwankemwa, W. Yang, X. Wu, Z. Yi, S. Chen, and W. Zhang, Alkali-metal(Li, Na, and K)-adsorbed MoSi2N4 monolayer: an investigation of its outstanding electronic, optical, and photocatalytic properties, Commum. Theor. Phys. 74(1), 015503 (2022)
J. Robertson, High dielectric constant oxides, Eur. Phys. J. Appl. Phys. 28(3), 265 (2004)
J. Wang, W. Zhang, Q. Wu, S. Gao, Y. Jin, Y. Xiao, and Y. Chen, The electronic and optical properties of Au decorated(101̅4) dolomite surface: A first principles calculations, Results Phys. 21, 103827 (2021)
Z. Zhao, Z. Li, and Z. Zou, Electronic structure and optical properties of monoclinic clinobisvanite BiVO4, Phys. Chem. Chem. Phys. 13(10), 4746 (2011)
W. Yu, D. Xu, and 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 3(39), 19936 (2015)
L. Thulin and J. Guerra, Calculations of strain-modified anatase TiO2 band structures, Phys. Rev. B 77(19), 195112 (2008)
A. Kudo and Y. Miseki, Heterogeneous photocatalyst materials for water splitting, Chem. Soc. Rev. 38(1), 253 (2009)
X. Li, P. Wang, Y. Wu, Z. Liu, Q. Zhang, T. Zhang, Z. Wang, Y. Liu, Z. Zheng, and B. Huang, ZnGeP2: A near-infrared-activated photocatalyst for hydrogen production, Front. Phys. 15(2), 23604 (2020)
W. Zhang, Z. Zhang, S. Kwon, F. Zhang, B. Stephen, K. K. Kim, R. Jung, S. Kwon, K. B. Chung, and W. Yang, Photocatalytic improvement of Mn-adsorbed g-C3N4, Appl. Catal. B 206, 271 (2017)
J. Liu, Origin of high photocatalytic efficiency in monolayer g-C3N4/CdS heterostructure: A hybrid DFT study, J. Phys. Chem. C 119(51), 28417 (2015)
S. Chen, Y. Hu, S. Meng, and X. Fu, Study on the separation mechanisms of photogenerated electrons and holes for composite photocatalysts g-C3N4-WO3, Appl. Catal. B 150–151, 564 (2014)
Z. Zhou, S. Yuan, and J. Wang, Theoretical progress on direct Z-scheme photocatalysis of two-dimensional heterostructures, Front. Phys. 16(4), 43203 (2021)
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.
Author information
Authors and Affiliations
Contributions
CRediT authorship contribution statement Weibin Zhang: Data Curation, Investigation, Writing. Woochul Yang, Yingkai Liu & Zhiyong Liu: Review & Editing. Fuchun Zhang: Conceptualization, Methodology.
Corresponding authors
Ethics declarations
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.
Supporting Information
11467_2022_1199_MOESM1_ESM.pdf
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
Rights and permissions
About this article
Cite this article
Zhang, W., Yang, W., Liu, Y. et al. 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. Front. Phys. 17, 63509 (2022). https://doi.org/10.1007/s11467-022-1199-5
Received:
Accepted:
Published:
DOI: https://doi.org/10.1007/s11467-022-1199-5