TY - JOUR
T1 - Clusters of Cesium-Lead-Iodide Perovskites in the Zeolite Matrix
AU - Dmitruk, Igor
AU - Vikhrova, Yelyzaveta
AU - Dmytruk, Andriy
AU - Berezovska, Nataliya
AU - Barnakov, Yuri
AU - Vartik, Polina
AU - Belosludov, Rodion V.
N1 - Funding Information:
I.D. and R.V.B. are grateful to the crew of Center for Computational Materials Science, Cooperative Research and Development Center for Advanced Materials and E-IMR center at the Institute for Materials Research, Tohoku University, for continuous support. I.D. and N.B. acknowledge funding from the Ministry of Education and Science of Ukraine (Project State reg. no. 0119U100300). Authors are thankful to Dr. A. Kotko for TEM and ED measurements and Prof. O. Yeshchenko for excitation spectroscopy measurements.
Publisher Copyright:
© 2021 The Authors. Published by American Chemical Society.
PY - 2021/10/26
Y1 - 2021/10/26
N2 - Small clusters of cesium-lead-iodide perovskites (CLIPs) have been prepared in the Na-X zeolite matrix and studied by means of spectroscopy and quantum chemical modeling. Regularity of pores in single crystals of zeolite assures the formation of clusters of a certain size. By the first-principles quantum chemical calculations, we have determined that clusters Cs4PbI6, Cs5Pb2I9, and probably Cs7Pb5I16 with a size of 0.74, 1.29, and 1.36 nm, respectively, have elevated stability compared to other species, and they fit into the pores of Na-X zeolite. Electronic energy spectra of these clusters have been calculated and compared with experimentally measured ones.
AB - Small clusters of cesium-lead-iodide perovskites (CLIPs) have been prepared in the Na-X zeolite matrix and studied by means of spectroscopy and quantum chemical modeling. Regularity of pores in single crystals of zeolite assures the formation of clusters of a certain size. By the first-principles quantum chemical calculations, we have determined that clusters Cs4PbI6, Cs5Pb2I9, and probably Cs7Pb5I16 with a size of 0.74, 1.29, and 1.36 nm, respectively, have elevated stability compared to other species, and they fit into the pores of Na-X zeolite. Electronic energy spectra of these clusters have been calculated and compared with experimentally measured ones.
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U2 - 10.1021/acsomega.1c02864
DO - 10.1021/acsomega.1c02864
M3 - Article
AN - SCOPUS:85118188092
SN - 2470-1343
VL - 6
SP - 27711
EP - 27715
JO - ACS Omega
JF - ACS Omega
IS - 42
ER -