Skip to main content
Journal cover image

I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics

Publication ,  Journal Article
Zhu, T; Huhn, WP; Wessler, GC; Shin, D; Saparov, B; Mitzi, DB; Blum, V
Published in: Chemistry of Materials
September 26, 2017

Recent work has identified a non-zinc-blende-type quaternary semiconductor, Cu2BaSnS4-xSex (CBTSSe), as a promising candidate for thin-film photovoltaics (PVs). CBTSSe circumvents difficulties of competing PV materials regarding (i) toxicity (e.g., CdTe), (ii) scarcity of constituent elements (e.g., Cu(In,Ga)(S,Se)2/CdTe), and (iii) unavoidable antisite disordering that limits further efficiency improvement (e.g., in Cu2ZnSnS4-xSex). In this work, we build on the CBTSSe paradigm by computationally scanning for further improved, earth-abundant and environmentally friendly thin-film PV materials among the 16 quaternary systems I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se). The band structures, band gaps, and optical absorption properties are predicted by hybrid density-functional theory calculations. We find that the Ag-containing compounds (which belong to space groups I222 or I42m) show indirect band gaps. In contrast, the Cu-containing compounds (which belong to space group P31/P32 and Ama2) show direct or nearly direct band gaps. In addition to the previously considered Cu2BaSnS4-xSex system, two compounds not yet considered for PV applications, Cu2BaGeSe4 (P31) and Cu2SrSnSe4 (Ama2), show predicted quasi-direct/direct band gaps of 1.60 and 1.46 eV, respectively, and are therefore most promising with respect to thin-film PV application (both single- and multijunction). A Cu2BaGeSe4 sample, prepared by solid-state reaction, exhibits the expected P31 structure type. Diffuse reflectance and photoluminescence spectrometry measurements yield an experimental band gap of 1.91(5) eV for Cu2BaGeSe4, a value slightly smaller than that for Cu2BaSnS4.

Duke Scholars

Altmetric Attention Stats
Dimensions Citation Stats

Published In

Chemistry of Materials

DOI

EISSN

1520-5002

ISSN

0897-4756

Publication Date

September 26, 2017

Volume

29

Issue

18

Start / End Page

7868 / 7879

Related Subject Headings

  • Materials
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences
 

Citation

APA
Chicago
ICMJE
MLA
NLM
Zhu, T., Huhn, W. P., Wessler, G. C., Shin, D., Saparov, B., Mitzi, D. B., & Blum, V. (2017). I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics. Chemistry of Materials, 29(18), 7868–7879. https://doi.org/10.1021/acs.chemmater.7b02638
Zhu, T., W. P. Huhn, G. C. Wessler, D. Shin, B. Saparov, D. B. Mitzi, and V. Blum. “I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics.” Chemistry of Materials 29, no. 18 (September 26, 2017): 7868–79. https://doi.org/10.1021/acs.chemmater.7b02638.
Zhu T, Huhn WP, Wessler GC, Shin D, Saparov B, Mitzi DB, et al. I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics. Chemistry of Materials. 2017 Sep 26;29(18):7868–79.
Zhu, T., et al. “I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics.” Chemistry of Materials, vol. 29, no. 18, Sept. 2017, pp. 7868–79. Scopus, doi:10.1021/acs.chemmater.7b02638.
Zhu T, Huhn WP, Wessler GC, Shin D, Saparov B, Mitzi DB, Blum V. I2-II-IV-VI4 (I = Cu, Ag; II = Sr, Ba; IV = Ge, Sn; VI = S, Se): Chalcogenides for Thin-Film Photovoltaics. Chemistry of Materials. 2017 Sep 26;29(18):7868–7879.
Journal cover image

Published In

Chemistry of Materials

DOI

EISSN

1520-5002

ISSN

0897-4756

Publication Date

September 26, 2017

Volume

29

Issue

18

Start / End Page

7868 / 7879

Related Subject Headings

  • Materials
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
  • 03 Chemical Sciences