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Electronic structure and enhanced photocatalytic properties in \(\hbox {Ca(OH)}_{2}\)/GeC van der Waals heterostructure

  • Regular Article - Solid State and Materials
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Abstract

Two-dimensional (2D) van der Waals heterostructures (vdWHs) show great potential applications in the field of electronic and optoelectronic devices. In this work, first-principles calculations under hybrid HSE06 functional are performed to explore the electronic and optical properties of \(\hbox {Ca(OH)}_{2}/\hbox {GeC}\) vdWH. Our results show that the \(\hbox {Ca(OH)}_{2}/\hbox {GeC}\) vdWH owns a direct band gap of 2.73 eV, which is smaller than that of GeC monolayer. Meanwhile, this vdWH shows improved ability to absorb visible light and high-energy photons compared with the \(\hbox {Ca(OH)}_{2}\) and the GeC monolayers. The valence band maximum (VBM) potential of \(\hbox {Ca(OH)}_{2}/\hbox {GeC}\) is lower than that of GeC, which means that the \(\hbox {Ca(OH)}_{2}/\hbox {GeC}\) vdWH has better oxidation than that of the GeC monolayer. On the other hand, the \(\hbox {Ca(OH)}_{2}/\hbox {GeC}\) vdWH also satisfies the requirement for photocatalytic overall water splitting. These findings indicate that \(\hbox {Ca(OH)}_{2}/\hbox {GeC}\) vdWH is a promising candidate for optoelectronic devices and photocatalysis.

Graphic abstract

The electronic structure and photocatalytic properties of Ca(OH)2/GeC van der Waals heterostructure (vdWH) have been investigated through first principles calculation based on density functional theory. The calculation results show that among GeC monolayer, Ca(OH)\(_{2}\) monolayer and Ca(OH)\(_2\)/GeC vdWH, the Ca(OH)\(_2\)/GeC vdWH has the smallest band gap. The charge is transferred from the Ca(OH)\(_2\) layer to the GeC layer when the vdWH is synthesized. The vdWH improves the absorption in the visible light range (\(1.6~\mathrm{eV}< \mathrm{E} < 3.1~\mathrm{eV}\)) compared with that of the GeC monolayer. The VBM potential of Ca(OH)\(_2\)/GeC is higher than that of the GeC monolayer, so the oxidation ability of holes of Ca(OH)\(_2\)/GeC vdWH is stronger than that of the GeC monolayer. On the other hand, the Ca(OH)\(_2\)/GeC vdWH also satisfies the requirements for photocatalytic overall water splitting. These characteristics of the Ca(OH)\(_2\)/GeC vdWH show great application potential in the field of optoelectronic devices and photocatalysis.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The data reported in the paper are available from the corresponding author on reasonable request.]

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Acknowledgements

Z.Y. did the calculations and wrote the paper, J. Y. and J.G. collected the references, X.Z. and G.H. prepared the figures, X.Y. analyzed the data, J.R. generated the research idea. All authors read and approved the final manuscript.

Funding

This work was supported by the National Natural Science Foundation of China (Grant Nos. 11674197 and 11974215) and the Natural Science Foundation of Shandong Province (Grant No. ZR2018MA042).

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Authors and Affiliations

  1. School of Physics and Electronics, Shandong Normal University, Jinan, 250376, China

    Z. Yang, J. Y. Song, J. T. Guo, X. W. Zhao, G. C. Hu, X. B. Yuan & J. F. Ren

  2. Shandong Provincial Engineering and Technical Center of Light Manipulations, Institute of Materials and Clean Energy, Shandong Normal University, Jinan, 250376, China

    J. F. Ren

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  1. Z. Yang
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Correspondence to X. B. Yuan or J. F. Ren.

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Yang, Z., Song, J.Y., Guo, J.T. et al. Electronic structure and enhanced photocatalytic properties in \(\hbox {Ca(OH)}_{2}\)/GeC van der Waals heterostructure. Eur. Phys. J. B 94, 157 (2021). https://doi.org/10.1140/epjb/s10051-021-00169-w

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