Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag2SrSiS4 and Ag2SrGeS4

McKeown Wessler, Garrett C.; Wang, Tianlin; Sun, Jon-Paul; Liao, Yuheng; Fischer, Martin C.; Blum, Volker; Mitzi, David B.

doi:10.1021/acs.inorgchem.1c01416

Structural, Optical, and Electronic Properties of Two Quaternary Chalcogenide Semiconductors: Ag₂SrSiS₄ and Ag₂SrGeS₄

Journal Article · Wed Jul 28 00:00:00 EDT 2021 · Inorganic Chemistry

DOI:https://doi.org/10.1021/acs.inorgchem.1c01416· OSTI ID:1903146

McKeown Wessler, Garrett C. ^[1]; Wang, Tianlin ^[2]; Sun, Jon-Paul ^[2]; Liao, Yuheng ^[2]; ^[2]; ^[2]; ^[2]

Duke Univ., Durham, NC (United States); Duke University
Duke Univ., Durham, NC (United States)

Quaternary chalcogenide materials have long been a source of semiconductors for optoelectronic applications. Recent studies on the I2-II-IV-X4 (I = Ag, Cu, Li; II = Ba, Sr, Eu, Pb; IV = Si, Ge, Sn; X = S, Se) materials have shown particular versatility and promise among these compounds. These semiconductors take advantage of a diverse bonding scheme and chemical differences among cations to target a degree of anti-site defect resistance. Within this set of compounds, the materials containing both Ag and Sr have not been experimentally studied and leave a gap in the full understanding of the family. Here, we have synthesized powders and single crystals of two Ag- and Sr-containing compounds, Ag₂SrSiS₄ and Ag₂SrGeS₄, each found to form in the tetragonal I4¯2m structure of Ag₂BaGeS₄. During the synthesis targeting the title compounds, two additional materials, Ag₂Sr₃Si₂S₈ and Ag₂Sr₃Ge₂S₈, have also been identified. Furthermore, these cubic compounds represent impurity phases during the synthesis of Ag₂SrSiS₄ and Ag₂SrGeS₄. We show through hybrid density functional theory calculations that Ag₂SrSiS₄ and Ag₂SrGeS₄ have highly dispersive band edge states and indirect band gaps, experimentally measured as 2.08(1) and 1.73(2) eV, respectively. Second-harmonic generation measurements on Ag₂SrSiS₄ and Ag₂SrGeS₄ powders show frequency doubling capabilities in the near-infrared range.

View Accepted Manuscript (DOE)

Research Organization:: Duke Univ., Durham, NC (United States)

Sponsoring Organization:: National Science Foundation (NSF); National Science Foundation Graduate Research Fellowship Program; USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC02-05CH11231; SC0020061

OSTI ID:: 1903146

Alternate ID(s):: OSTI ID: 1853431

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 16 Vol. 60; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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