TY - JOUR
T1 - High resolution structural refinement and band gap characterization of the defect chalcopyrites CuIn5Te8, AgIn5Te8 and AuIn5Te8
AU - Ni, Danrui
AU - Nguyen, Loi T.
AU - Feverston, Elizabeth Seibel
AU - Zhong, Ruidan
AU - Cava, Robert J.
N1 - Funding Information:
The structure refinements and materials synthesis were supported by the U. S. Department of Energy , Division of Basic Energy Sciences , grant number DE-FG02-98ER45706 and annealing studies were supported by the Gordon and Betty Moore Foundation , EPiQS initiative, grant GBMF-4412. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
Funding Information:
The structure refinements and materials synthesis were supported by the U. S. Department of Energy, Division of Basic Energy Sciences, grant number DE-FG02-98ER45706 and annealing studies were supported by the Gordon and Betty Moore Foundation, EPiQS initiative, grant GBMF-4412. Use of the Advanced Photon Source at Argonne National Laboratory was supported by the U. S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Contract No. DE-AC02-06CH11357.
Publisher Copyright:
© 2020 Elsevier Inc.
PY - 2020/12
Y1 - 2020/12
N2 - The AIn5Te8 compounds (A = Cu, Ag, Au), charge balanced defect chalcopyrites, are characterized. Synchrotron powder diffraction shows that the Cu and Ag analogs are tetragonal to high precision at room temperature, with classic 158 (I-III5-VI8) defect chalcopyrite structures in space group I4¯2m. These materials display ordered vacancies but disordered cations. The degree of cation intermixing is more significant in the Cu case than in the Ag case. In contrast, AuIn5Te8, a previously unreported 158 defect chalcopyrite, exhibits a tetragonal P4¯2c structure with disordered vacancies and cations, displaying poorer crystallinity than the other two materials. The direct optical band gaps (Eg), determined from UV–vis absorption measurements, are estimated to be 0.94, 0.99, and 0.77 eV, respectively. Comparison to the corresponding sulfides and selenides for 158 and standard 112 (I-III-VI2) type chalcopyrites is reported where the data are available.
AB - The AIn5Te8 compounds (A = Cu, Ag, Au), charge balanced defect chalcopyrites, are characterized. Synchrotron powder diffraction shows that the Cu and Ag analogs are tetragonal to high precision at room temperature, with classic 158 (I-III5-VI8) defect chalcopyrite structures in space group I4¯2m. These materials display ordered vacancies but disordered cations. The degree of cation intermixing is more significant in the Cu case than in the Ag case. In contrast, AuIn5Te8, a previously unreported 158 defect chalcopyrite, exhibits a tetragonal P4¯2c structure with disordered vacancies and cations, displaying poorer crystallinity than the other two materials. The direct optical band gaps (Eg), determined from UV–vis absorption measurements, are estimated to be 0.94, 0.99, and 0.77 eV, respectively. Comparison to the corresponding sulfides and selenides for 158 and standard 112 (I-III-VI2) type chalcopyrites is reported where the data are available.
KW - Defect chalcopyrite
KW - Optical band gap
KW - Rietveld refinement
KW - Synchrotron powder diffraction
KW - Telluride
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U2 - 10.1016/j.jssc.2020.121752
DO - 10.1016/j.jssc.2020.121752
M3 - Article
AN - SCOPUS:85091649684
SN - 0022-4596
VL - 292
JO - Journal of Solid State Chemistry
JF - Journal of Solid State Chemistry
M1 - 121752
ER -