Cubic Crystal Structure Formation and Optical Properties within the Ag–BII–MIV–X (BII = Sr, Pb; MIV = Si, Ge, Sn; X = S, Se) Family of Semiconductors

McKeown Wessler, Garrett C.; Wang, Tianlin; Blum, Volker; Mitzi, David B.

doi:10.1021/acs.inorgchem.1c03805

Title: Cubic Crystal Structure Formation and Optical Properties within the Ag–B^II–M^IV–X (B^II = Sr, Pb; M^IV = Si, Ge, Sn; X = S, Se) Family of Semiconductors

Journal Article · 01 February 2022 · Inorganic Chemistry

DOI: https://doi.org/10.1021/acs.inorgchem.1c03805 · OSTI ID:1865836

McKeown Wessler, Garrett C. ^[1]; Wang, Tianlin ^[2];

^[2];

^[2]

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

Quaternary chalcogenide semiconductors are promising materials for energy conversion and nonlinear optical applications, with properties tunable primarily by varying the elemental composition and crystal structure. Here, we first analyze the connections among several cubic crystal structure types, as well as the orthorhombic Ag₂PbGeS₄-type structure, reported for select members within the Ag–B^II–M^IV–X (B^II = Sr, Pb; M^IV = Si, Ge, Sn; X = S, Se) compositional space. Focusing on the Ag–Pb–Si–S and Ag–Sr–Sn–S systems, we show that one structure type, with the formulas Ag₂Pb₃Si₂S₈ and Ag₂Sr₃Sn₂S₈, is favored. We have prepared powder and single-crystal samples of Ag₂Pb₃Si₂S₈ and Ag₂Sr₃Sn₂S₈, showing that each takes on the noncentrosymmetric cubic space group I$$\bar{43}$$d and is isostructural to the previously reported compound Ag₂Sr₃Ge₂Se₈. Through hybrid density functional theory calculations, these cubic compounds are demonstrated to be (quasi-)direct band gap semiconductors with high densities of states at the band maxima. Furthermore, the band-gap energies are measured by reflectance spectroscopy as 1.95(3) and 2.66(4) eV for Ag₂Pb₃Si₂S₈ and Ag₂Sr₃Sn₂S₈, respectively. We further measure the optical properties and show the electronic band structures of three other isostructural A^I–B^II–M^IV–X-type materials, i.e., Ag₂Sr₃Si₂S₈, Ag₂Sr₃Ge₂S₈, and Ag₂Sr₃Ge₂Se₈, showing that the band gaps can be predictably tuned by element substitution. Detailed visual analyses of the different structures and of their relationships with other members of the Ag–B^II–M^IV–X compositional family provide a basis for a broader understanding of the structure formation and optoelectronic properties within the quaternary chalcogenide semiconductor family.

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

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

Grant/Contract Number:: SC0020061

OSTI ID:: 1865836

Journal Information:: Inorganic Chemistry, Journal Name: Inorganic Chemistry Journal Issue: 6 Vol. 61; ISSN 0020-1669

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Lattices
Mathematical methods

CSD 2115405: Experimental Crystal Structure Determination McKeown, Wessler, Garrett C.; Tianlin, Wang,; Volker, Blum, https://doi.org/10.25505/fiz.icsd.cc2907wg The current record is supplemented by this dataset	dataset	January 2022
CSD 2115406: Experimental Crystal Structure Determination McKeown, Wessler, Garrett C.; Tianlin, Wang,; Volker, Blum, https://doi.org/10.25505/fiz.icsd.cc2907xh The current record is supplemented by this dataset	dataset	January 2022
CSD 2115407: Experimental Crystal Structure Determination McKeown, Wessler, Garrett C.; Tianlin, Wang,; Volker, Blum, https://doi.org/10.25505/fiz.icsd.cc2907yj The current record is supplemented by this dataset	dataset	January 2022
CSD 2115408: Experimental Crystal Structure Determination McKeown, Wessler, Garrett C.; Tianlin, Wang,; Volker, Blum, https://doi.org/10.25505/fiz.icsd.cc2907zk The current record is supplemented by this dataset	dataset	January 2022

Title: Cubic Crystal Structure Formation and Optical Properties within the Ag–BII–MIV–X (BII = Sr, Pb; MIV = Si, Ge, Sn; X = S, Se) Family of Semiconductors

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Title: Cubic Crystal Structure Formation and Optical Properties within the Ag–B^II–M^IV–X (B^II = Sr, Pb; M^IV = Si, Ge, Sn; X = S, Se) Family of Semiconductors