Structural Tolerance Factor Approach to Defect-Resistant I2-II-IV-X4 Semiconductor Design

Sun, Jon-Paul; McKeown Wessler, Garrett C.; Wang, Tianlin; Zhu, Tong; Blum, Volker; Mitzi, David B.

doi:10.1021/acs.chemmater.9b05107

Title: Structural Tolerance Factor Approach to Defect-Resistant I₂-II-IV-X₄ Semiconductor Design

Journal Article · 30 January 2020 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.9b05107 · OSTI ID:1783206

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

^[2];

^[2]

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

Recent work on quaternary semiconductors Cu₂BaSn(S,Se)₄ and Ag₂BaSnSe₄ for photovoltaic and thermoelectric applications, respectively, has shown the promise of exploring the broader family of defect-resistant I₂-II-IV-X₄ materials (where I, II, and IV refer to the formal oxidation state of the metal cations and X is a chalcogen anion) with tetrahedrally coordinated I/IV cations and larger II cations (i.e., Sr, Ba, Pb, and Eu) for optoelectronic and energy-related applications. Chemical dissimilarity among the II and I/IV atoms represents an important design motivation because it presents a barrier to antisite formation, which otherwise may act as electronically harmful defects. We herein show how all 31 experimentally reported I₂-II-IV-X₄ examples (with large II cations and tetrahedrally coordinated smaller I/IV cations), which form within five crystal structure types, are structurally linked. Based on these structural similarities, we derive a set of tolerance factors that serve as descriptors for phase stability within this family. Despite common usage in the well-studied perovskite system, Shannon ionic radii are found to be insufficient for predicting metal–chalcogen bond lengths, pointing to the need for experimentally derived correction factors as part of an empirically driven learning approach to structure prediction. Here, we use the tolerance factors as a predictive tool and demonstrate that four new I₂-II-IV-X₄ compounds, Ag₂BaSiS₄, Ag₂PbSiS₄, Cu₂PbGeS₄, and Cu₂SrSiS₄, can be synthesized in correctly predicted phases. One of these compounds, Ag₂PbSiS₄, shows potentially promising optoelectronic properties for photovoltaic applications.

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

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

Grant/Contract Number:: SC0020061

OSTI ID:: 1783206

Journal Information:: Chemistry of Materials, Journal Name: Chemistry of Materials Journal Issue: 4 Vol. 32; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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