Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr

Zeugner A, Teichert J, Kaiser M, Menshchikova TV, Rusinov IP, Markelov AV, Chulkov EV, Doert T, Ruck M, Isaeva A (2018)

Publication Type: Journal article

Publication year: 2018

Journal

Chemistry of Materials American Chemical Society

Book Volume: 30

Pages Range: 5272-5284

Journal Issue: 15

DOI: 10.1021/acs.chemmater.8b02005

Abstract

Halogen substitution, that is, bromine for iodine, in the series of topological BinTeI (n = 1, 2, 3) materials was conducted in order to explore the impact of anion exchange on topological electronic structure. In this proof-of-concept study, we demonstrate the applicability of the modular view on crystal and electronic structures of new Bi2TeBr and Bi3TeBr compounds. Along with the isostructural telluroiodides, they constitute a family of layered structures that are stacked from two basic building modules, ∞ 2[Bi2] and ∞ 2[BiTeX] (X = I, Br). We present solid-state synthesis, thermochemical studies, crystal growth, and crystal-structure elucidation of Bi2TeBr [space group R3m (no. 166), a = 433.04(2) pm, c = 5081.6(3) pm] and Bi3TeBr [space group R3m (no. 160), a = 437.68(3) pm, c = 3122.9(3) pm]. First-principles calculations establish the topological nature of Bi2TeBr and Bi3TeBr. General aspects of chemical bonding appear to be similar for BinTeX (X = I, Br) with the same n, so that alternation of the global gap size upon substitution is insignificant. The complex topological inversion proceeds between the states of two distinct modules, ∞ 2[Bi2] and ∞ 2[BiTeBr]; thus, the title compounds can be seen as heterostructures built via a modular principle. Furthermore, highly disordered as well as incommensurately modulated ternary phase(s) are documented near the Bi2TeBr composition. Single-crystal X-ray diffraction experiments on BiTeBr and Bi2TeI resolve some discrepancies in prior published work.

Involved external institutions

Technische Universität Dresden DE Germany (DE) National Research Tomsk State University RU Russian Federation (RU) SuperOx RU Russian Federation (RU)

How to cite

APA:

Zeugner, A., Teichert, J., Kaiser, M., Menshchikova, T.V., Rusinov, I.P., Markelov, A.V.,... Isaeva, A. (2018). Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr. Chemistry of Materials, 30(15), 5272-5284. https://doi.org/10.1021/acs.chemmater.8b02005

MLA:

Zeugner, Alexander, et al. "Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr." Chemistry of Materials 30.15 (2018): 5272-5284.

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