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
Abstract
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–BII–MIV–X (BII = Sr, Pb; MIV = 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 AI–BII–MIV–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–BII–MIV–X compositional family provide a basis for a broader understanding of the structure formation and optoelectronic properties within the quaternary chalcogenide semiconductor family.
- Publication Date:
- Research Org.:
- Duke Univ., Durham, NC (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation Graduate Research Fellowship Program; National Science Foundation (NSF)
- OSTI Identifier:
- 1865836
- Grant/Contract Number:
- SC0020061; DGE-1644868; ACI-1548562
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Inorganic Chemistry
- Additional Journal Information:
- Journal Volume: 61; Journal Issue: 6; Related Information: https://pubs.acs.org/doi/suppl/10.1021/acs.inorgchem.1c03805/suppl_file/ic1c03805_si_001.pdf; Journal ID: ISSN 0020-1669
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 14 SOLAR ENERGY; Lattices; Crystal structure; Mathematical methods; Chemical structure; Electrical conductivity
Citation Formats
McKeown Wessler, Garrett C., Wang, Tianlin, Blum, Volker, and Mitzi, David B. 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. United States: N. p., 2022.
Web. doi:10.1021/acs.inorgchem.1c03805.
McKeown Wessler, Garrett C., Wang, Tianlin, Blum, Volker, & Mitzi, David B. 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. United States. https://doi.org/10.1021/acs.inorgchem.1c03805
McKeown Wessler, Garrett C., Wang, Tianlin, Blum, Volker, and Mitzi, David B. Wed .
"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". United States. https://doi.org/10.1021/acs.inorgchem.1c03805. https://www.osti.gov/servlets/purl/1865836.
@article{osti_1865836,
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},
author = {McKeown Wessler, Garrett C. and Wang, Tianlin and Blum, Volker and Mitzi, David B.},
abstractNote = {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–BII–MIV–X (BII = Sr, Pb; MIV = 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 AI–BII–MIV–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–BII–MIV–X compositional family provide a basis for a broader understanding of the structure formation and optoelectronic properties within the quaternary chalcogenide semiconductor family.},
doi = {10.1021/acs.inorgchem.1c03805},
journal = {Inorganic Chemistry},
number = 6,
volume = 61,
place = {United States},
year = {Wed Feb 02 00:00:00 EST 2022},
month = {Wed Feb 02 00:00:00 EST 2022}
}
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