Journal Article

FZJ-2019-06548

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Controlled Crystal Growth of Indium Selenide, In 2 Se 3 , and the Crystal Structures of α-In 2 Se 3

Küpers, M.FZJ* ; Konze, P. M. ; Meledin, A.FZJ* ; Mayer, J.FZJ* ; Englert, U. ; Wuttig, M. (Corresponding author)FZJ* ; Dronskowski, R.

2018
American Chemical Society Washington, DC

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Please use a persistent id in citations: http://hdl.handle.net/2128/23665  doi:10.1021/acs.inorgchem.8b01950

Abstract: In2Se3 has been known for over 100 years and recently attracted interest as a promising candidate for a variety of applications, such as solar cells, photodiodes, and phase-change memories. Despite the broad concern for possible uses, its polymorphism and structure are poorly characterized. By combining X-ray diffraction, transmission electron microscopy, and quantum-chemical calculations, we present here the crystal structures of two layered room-temperature polytypes: 3R and 2H In2Se3. Both polymorphs are stacking variants of the same Se–In–Se–In–Se layers comprising two coordination environments for the In atoms, one tetrahedral and one octahedral. By using chemical-bonding analysis, we look at the different In positions in α-In2Se3 and compare them to those in the metastable β-phase.

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Contributing Institute(s):

1. JARA Institut Green IT (PGI-10)
2. JARA - HPC (JARA-HPC)

Research Program(s):

1. 521 - Controlling Electron Charge-Based Phenomena (POF3-521) (POF3-521)
2. Quantum chemistry of functional chalcogenide for phase-change memories and other applications (jara0033_20171101) (jara0033_20171101)

Appears in the scientific report 2019

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