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Modular design with 2D topological-insulator building blocks: Optimized synthesis and crystal growth and crystal and electronic structures of BixTeI (x = 2, 3)

AuthorsZeugner, Alexander; Kaiser, Martin; Schmidt, Peer; Menshchikova, Tatiana V.; Rusinov, Igor P.; Markelov, Anton V.; Van den Broek, Wouter; Chulkov, Eugene V. CSIC ORCID; Doert, Thomas; Ruck, Michael; Isaeva, Anna
Issue Date2017
PublisherAmerican Chemical Society
CitationChemistry of Materials 29(3): 1321-1337 (2017)
AbstractStructural engineering of topological bulk materials is systematically explored with regard to the incorporation of the buckled bismuth layer [Bi], which is a 2D topological insulator per se, into the layered BiTeI host structure. The previously known bismuth telluride iodides, BiTeI and BiTeI, offer physical properties relevant for spintronics. Herewith a new cousin, BiTeI (sp.gr. R3m, a = 440.12(2) pm, c = 3223.1(2) pm), joins the ranks and expands this structural family. BiTeI = [Bi][BiTeI] represents a stack with strictly alternating building blocks. Conditions for reproducible synthesis and crystal-growth of BiTeI and BiTeI are ascertained, thus yielding platelet-like crystals on the millimeter size scale and enabling direct measurements. The crystal structures of BiTeI and BiTeI are examined by X-ray diffraction and electron microscopy. DFT calculations predict metallic properties of BiTeI and an unconventional surface state residing on various surface terminations. This state emerges as a result of complex hybridization of atomic states due to their strong intermixing. Our study does not support the existence of new stacking variants BiTeI with x > 3; instead, it indicates a possible homogeneity range of BiTeI. The series BiTeI-BiTeI-BiTeI illustrates the influence of structural modifications on topological properties.
Identifiersdoi: 10.1021/acs.chemmater.6b05038
e-issn: 1520-5002
issn: 0897-4756
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