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Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4

Publication ,  Journal Article
Wessler, GC; Zhu, T; Sun, JP; Harrell, A; Huhn, WP; Blum, V; Mitzi, DB
Published in: Chemistry of Materials
September 25, 2018

Recently, the I2-II-IV-VI4 (I = Cu, Ag; II = Ba, Sr; IV = Ge, Sn; VI = S, Se) materials family was identified as a promising source of potential new photovoltaic (PV) and photoelectrochemical (PEC) absorbers. These materials avoid the pitfalls of the successful photovoltaic semiconductors Cu(In,Ga)(S,Se)2 and CdTe, as they do not contain scarce (In, Te) or toxic (Cd) elements. Furthermore, ionic sizes and coordination preferences are very different for the I, II, and IV cations in the I2-II-IV-VI4 family, providing an intriguing avenue to avoid intrinsic antisite disordering that limits efficiency improvement in Cu2ZnSn(S,Se)4 (where Cu and Zn can easily substitute for one another). Here, we experimentally and computationally explore alloys Cu2BaGe1-xSnxSe4 (CBGTSe, 0 ≤ x ≤ 1) to fine-tune the structural, optical, and electronic properties for the relatively large band gap (Eg = 1.91(5) eV) unalloyed compound Cu2BaGeSe4 (CBGSe). We show that CBGTSe maintains the P31 crystal structure type of the parent CBGSe up to x ≤ 0.70. A minimum band gap value of 1.57(5) eV can be reached at x = 0.70 before the structure transforms to the Ama2 structure type. The experimental and theoretical investigations demonstrate the potential of CBGTSe for thin-film PV and PEC absorbers.

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Published In

Chemistry of Materials

DOI

EISSN

1520-5002

ISSN

0897-4756

Publication Date

September 25, 2018

Volume

30

Issue

18

Start / End Page

6566 / 6574

Related Subject Headings

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

Citation

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Wessler, G. C., Zhu, T., Sun, J. P., Harrell, A., Huhn, W. P., Blum, V., & Mitzi, D. B. (2018). Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4. Chemistry of Materials, 30(18), 6566–6574. https://doi.org/10.1021/acs.chemmater.8b03380
Wessler, G. C., T. Zhu, J. P. Sun, A. Harrell, W. P. Huhn, V. Blum, and D. B. Mitzi. “Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4.” Chemistry of Materials 30, no. 18 (September 25, 2018): 6566–74. https://doi.org/10.1021/acs.chemmater.8b03380.
Wessler GC, Zhu T, Sun JP, Harrell A, Huhn WP, Blum V, et al. Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4. Chemistry of Materials. 2018 Sep 25;30(18):6566–74.
Wessler, G. C., et al. “Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4.” Chemistry of Materials, vol. 30, no. 18, Sept. 2018, pp. 6566–74. Scopus, doi:10.1021/acs.chemmater.8b03380.
Wessler GC, Zhu T, Sun JP, Harrell A, Huhn WP, Blum V, Mitzi DB. Band Gap Tailoring and Structure-Composition Relationship within the Alloyed Semiconductor Cu2BaGe1- xSnxSe4. Chemistry of Materials. 2018 Sep 25;30(18):6566–6574.
Journal cover image

Published In

Chemistry of Materials

DOI

EISSN

1520-5002

ISSN

0897-4756

Publication Date

September 25, 2018

Volume

30

Issue

18

Start / End Page

6566 / 6574

Related Subject Headings

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