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Exploring the Optical, Structural and Electronic Properties of a Two-Dimensional GaSe/C2N van der Waals Heterostructure As a Photovoltaic Cell: A Computational Investigation

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Abstract

The design of van der Waals (vdWs) heterostructures are of novel great importance to boosting the efficiency of photovoltaic devices. Herein, we propose first-principles hybrid density functional theory calculations for a two-dimensional gallium selenide/carbon-nitride (GaSe/C2N) vdWs heterostructure by investigating its photovoltaic performance, electronic and optical properties. The results show that the GaSe/C2N heterostructure is a type-II band alignment with an electronic direct band of 1.357 eV. The work function of the GaSe/C2N heterostructure is lower than that of a C2N sheet, which indicates that less energy will be required during the electron transfer. The GaSe/C2N vdWs heterostructure has a strong light absorption in the visible region. The energy conversion efficiency of the GaSe/C2N vdWs heterostructure exhibits a power conversion efficiency of 21.2%. These theoretical results predict that the GaSe/C2N vdWs heterostructure is a promising material in a high-performance photovoltaic application.

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Acknowledgments

The authors will like to acknowledge the financial contributions from the Faculty of Science, Centre for Nanomaterials Science Research, University of Johannesburg, South Africa, and the National Research Foundation (TTK170405225933). This work was performed using the computational facilities provided by the Centre for High-Performance Computing (CHPC), Cape Town, South Africa.

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Authors and Affiliations

  1. Department of Chemical Sciences (Formerly Department of Applied Chemistry), University of Johannesburg, P. O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa

    Seiso Emmanuel Tsoeu, Francis Opoku & Penny Poomani Govender

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  1. Seiso Emmanuel Tsoeu
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  2. Francis Opoku
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  3. Penny Poomani Govender
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Correspondence to Francis Opoku or Penny Poomani Govender.

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Tsoeu, S.E., Opoku, F. & Govender, P.P. Exploring the Optical, Structural and Electronic Properties of a Two-Dimensional GaSe/C2N van der Waals Heterostructure As a Photovoltaic Cell: A Computational Investigation. J. Electron. Mater. 50, 620–628 (2021). https://doi.org/10.1007/s11664-020-08606-9

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