13
views
0
recommends
+1 Recommend
0 collections
    0
    shares
      • Record: found
      • Abstract: found
      • Article: not found

      GeSe: Optical Spectroscopy and Theoretical Study of a van der Waals Solar Absorber

      research-article

      Read this article at

      ScienceOpenPublisherPMC
      Bookmark
          There is no author summary for this article yet. Authors can add summaries to their articles on ScienceOpen to make them more accessible to a non-specialist audience.

          Abstract

          The van der Waals material GeSe is a potential solar absorber, but its optoelectronic properties are not yet fully understood. Here, through a combined theoretical and experimental approach, the optoelectronic and structural properties of GeSe are determined. A fundamental absorption onset of 1.30 eV is found at room temperature, close to the optimum value according to the Shockley–Queisser detailed balance limit, in contrast to previous reports of an indirect fundamental transition of 1.10 eV. The measured absorption spectra and first-principles joint density of states are mutually consistent, both exhibiting an additional distinct onset ∼0.3 eV above the fundamental absorption edge. The band gap values obtained from first-principles calculations converge, as the level of theory and corresponding computational cost increases, to 1.33 eV from the quasiparticle self-consistent GW method, including the solution to the Bethe–Salpeter equation. This agrees with the 0 K value determined from temperature-dependent optical absorption measurements. Relaxed structures based on hybrid functionals reveal a direct fundamental transition in contrast to previous reports. The optoelectronic properties of GeSe are resolved with the system described as a direct semiconductor with a 1.30 eV room temperature band gap. The high level of agreement between experiment and theory encourages the application of this computational methodology to other van der Waals materials.

          Related collections

          Most cited references43

          • Record: found
          • Abstract: not found
          • Article: not found

          Generalized Gradient Approximation Made Simple

            Bookmark
            • Record: found
            • Abstract: not found
            • Article: not found

            Efficient iterative schemes forab initiototal-energy calculations using a plane-wave basis set

              Bookmark
              • Record: found
              • Abstract: not found
              • Article: not found

              Temperature dependence of the energy gap in semiconductors

                Bookmark

                Author and article information

                Journal
                Chem Mater
                Chem Mater
                cm
                cmatex
                Chemistry of Materials
                American Chemical Society
                0897-4756
                1520-5002
                13 March 2020
                14 April 2020
                : 32
                : 7
                : 3245-3253
                Affiliations
                []Stephenson Institute for Renewable Energy and Department of Physics, University of Liverpool , Liverpool L69 7ZF, U.K.
                []Department of Chemistry, University College London , Christopher Ingold Building, London WC1H 0AJ, U.K.
                [§ ]Thomas Young Centre, University College London , Gower Street, London WC1E 6BT, U.K.
                []Department of Chemistry, University of Liverpool , Liverpool L69 7ZD, U.K.
                []Diamond Light Source Ltd., Diamond House , Harwell Science and Innovation Campus, Didcot, Oxfordshire OX11 0DE, U.K.
                Author notes
                Article
                10.1021/acs.chemmater.0c00453
                7161679
                6427885f-5035-4444-9d15-6c490096f258
                Copyright © 2020 American Chemical Society

                This is an open access article published under a Creative Commons Attribution (CC-BY) License, which permits unrestricted use, distribution and reproduction in any medium, provided the author and source are cited.

                History
                : 04 February 2020
                : 13 March 2020
                Categories
                Article
                Custom metadata
                cm0c00453
                cm0c00453

                Materials science
                Materials science

                Comments

                Comment on this article