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Direct Band Gap Semiconductors with Two- and Three-Dimensional Triel-Phosphide Frameworks (Triel=Al, Ga, In).
Restle, Tassilo M F; Zeitz, Sabine; Stanley, Philip M; Karttunen, Antti J; Meyer, Jan; Raudaschl-Sieber, Gabriele; Klein, Wilhelm; Fässler, Thomas F.
Afiliação
  • Restle TMF; Department of Chemistry, Chair of Inorganic Chemistry with Focus on New Materials, Technische Universität München, Lichtenbergstraße 4, D-85747, Garching, Germany.
  • Zeitz S; Department of Chemistry, Chair of Inorganic Chemistry with Focus on New Materials, Technische Universität München, Lichtenbergstraße 4, D-85747, Garching, Germany.
  • Stanley PM; Department of Chemistry, Chair of Inorganic and Metal-Organic Chemistry, Technische Universität München, Lichtenbergstraße 4, D-85747, Garching, Germany.
  • Karttunen AJ; Department of Chemistry and Materials Science, Aalto University, FI, 00076 Aalto, Finland.
  • Meyer J; Department of Chemistry, Chair of Inorganic Chemistry with Focus on New Materials, Technische Universität München, Lichtenbergstraße 4, D-85747, Garching, Germany.
  • Raudaschl-Sieber G; Department of Chemistry, Chair of Inorganic and Metal-Organic Chemistry, Technische Universität München, Lichtenbergstraße 4, D-85747, Garching, Germany.
  • Klein W; Department of Chemistry, Chair of Inorganic Chemistry with Focus on New Materials, Technische Universität München, Lichtenbergstraße 4, D-85747, Garching, Germany.
  • Fässler TF; Department of Chemistry, Chair of Inorganic Chemistry with Focus on New Materials, Technische Universität München, Lichtenbergstraße 4, D-85747, Garching, Germany.
Chemistry ; 30(18): e202304097, 2024 Mar 25.
Article em En | MEDLINE | ID: mdl-38161190
ABSTRACT
Recently, several ternary phosphidotrielates and -tetrelates have been investigated with respect to their very good ionic conductivity, while less focus was pointed towards their electronic structures. Here, we report on a novel series of compounds, in which several members possess direct band gaps. We investigated the known compounds Li3AlP2, Li3GaP2, Li3InP2, and Na3InP2 and describe the synthesis and the crystal structure of novel Na3In2P3. For all mentioned phosphidotrielates reflectance UV-Vis measurements reveal direct band gaps in the visible light region with decreasing band gaps in the series Li3AlP2 (2.45 eV), Li3GaP2 (2.18 eV), Li3InP2 (1.99 eV), Na3InP2 (1.37 eV), and Na3In2P3 (1.27 eV). All direct band gaps are confirmed by quantum chemical calculations. The unexpected property occurs despite different structure types. As a common feature all compounds contain EP4 tetrahedra, which share exclusively vertices for E=In and vertices as well as edges for E=Al and Ga. The structure of the novel Na3In2P3 is built up by a polyanionic framework of six-membered rings of corner-sharing InP4 tetrahedra. As a result, the newly designed semiconductors with direct band gaps are suitable for optoelectronic applications, and they can provide significant guidance for the design of new functional semiconductors.
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Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Alemanha

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: Chemistry Assunto da revista: QUIMICA Ano de publicação: 2024 Tipo de documento: Article País de afiliação: Alemanha
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