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Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering

  • Francis Opoku ORCID logo EMAIL logo and Penny P. Govender EMAIL logo
Published/Copyright: October 12, 2020
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Physical Sciences Reviews
From the journal Physical Sciences Reviews Volume 7 Issue 6

Abstract

Designing new van der Waals (vdW) heterostructures from various two-dimensional transition metal dichalcogenides (TMDs) materials shows outstanding properties, such as an ultrafast charge transfer process and strong interlayer interactions by combining the advantageous properties of the different TMD materials. In this study, using the density functional theory method, we systemically investigate the optical property, band alignment, electronic structures, interface charge transfer, mechanical properties and stability of MTe2/GaTe2 (M = Mo and W) vdW heterostructures as promising photovoltaic solar cells materials. In this work, gallium telluride and MTe2 were used as acceptors and donors in high-quality photovoltaic cells. The calculated binding energies suggest that they were energetically favourable and relatively easy to fabricate under suitable conditions. Moreover, the heterostructures possess exceptional characteristics of enhanced visible light absorption edge (∼104 cm−1), type-II band alignment and strong charge separation. The suitable band alignment leads to maximum power conversion efficiency (PCE) of 22.43 and 22.91%, respectively, which was quite promising for photovoltaic solar cells. The high PCE could be due to the internal built-in electric field at the MTe2/GaTe2 interface, which induces efficient separation of charge carriers. This work offers theoretical support for the design and prediction of next-generation low-cost, highly efficient and promising materials for solar device applications.

Keywords: density functional theory method; power conversion efficiency; transition metal dichalcogenides; type-II band alignment; van der Waals heterostructures
Corresponding authors: Francis Opoku, Department of Chemical Sciences (formerly Department of Applied Chemistry), University of Johannesburg, P.O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa, E-mail: ; and Penny P. Govender, Department of Chemical Sciences (formerly Department of Applied Chemistry), University of Johannesburg, P.O. Box 17011, Doornfontein Campus, Johannesburg, 2028, South Africa, E-mail:

Funding source: University of Johannesburg

Funding source: National Research Foundation

Award Identifier / Grant number: TTK14052167682

Acknowledgments

The authors like to acknowledge the financial contributions from the Centre for Nanomaterials Science Research, University of Johannesburg, South Africa and the National Research Foundation (TTK14052167682). We acknowledge the computational support provided by the Centre for High Performance Computing (CHPC), Cape Town.

  1. Author contribution: All the authors have accepted responsibility for the entire content of this submitted manuscript and approved submission.

  2. Research funding: The authors will like to acknowledge the financial contributions from the Centre for Nanomaterials Science Research, University of Johannesburg, South Africa and the National Research Foundation (TTK14052167682). We acknowledge the computational support provided by the Centre for High Performance Computing (CHPC), Cape Town.

  3. Conflict of interest statement: The authors declare no competing financial interest.

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Published Online: 2020-10-12

© 2020 Walter de Gruyter GmbH, Berlin/Boston

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https://doi.org/10.1515/psr-2019-0127
Keywords for this article
density functional theory method; power conversion efficiency; transition metal dichalcogenides; type-II band alignment; van der Waals heterostructures

Articles in the same Issue

  1. Frontmatter
  2. Reviews
  3. A computational study of the SNAr reaction of 2-ethoxy-3,5-dinitropyridine and 2-methoxy-3,5-dinitropyridine with piperidine
  4. Review of research of nanocomposites based on graphene quantum dots
  5. Atomistic insight into the significantly enhanced photovoltaic cells of monolayer GaTe2 via two-dimensional van der Waals heterostructures engineering
  6. Mechanistic insight into the interactions between thiazolidinedione derivatives and PTP-1B combining 3D QSAR and molecular docking in the treatment of type 2 diabetes
  7. Structural and spectroscopic properties of 3-halogenobenzaldehydes: DFT and TDDFT simulations
  8. Understanding (coupled) large amplitude motions: the interplay of microwave spectroscopy, spectral modeling, and quantum chemistry
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