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Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr. / Zeugner, Alexander; Teichert, Johannes; Kaiser, Martin; Menshchikova, Tatiana V.; Rusinov, Igor P.; Markelov, Anton V.; Chulkov, Evgueni V.; Doert, Thomas; Ruck, Michael; Isaeva, Anna.

In: Chemistry of Materials, Vol. 30, No. 15, 14.08.2018, p. 5272-5284.

Research output: Contribution to journalArticlepeer-review

Harvard

Zeugner, A, Teichert, J, Kaiser, M, Menshchikova, TV, Rusinov, IP, Markelov, AV, Chulkov, EV, Doert, T, Ruck, M & Isaeva, A 2018, 'Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr', Chemistry of Materials, vol. 30, no. 15, pp. 5272-5284. https://doi.org/10.1021/acs.chemmater.8b02005

APA

Zeugner, A., Teichert, J., Kaiser, M., Menshchikova, T. V., Rusinov, I. P., Markelov, A. V., Chulkov, E. V., Doert, T., Ruck, M., & 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

Vancouver

Zeugner A, Teichert J, Kaiser M, Menshchikova TV, Rusinov IP, Markelov AV et al. Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr. Chemistry of Materials. 2018 Aug 14;30(15):5272-5284. https://doi.org/10.1021/acs.chemmater.8b02005

Author

Zeugner, Alexander ; Teichert, Johannes ; Kaiser, Martin ; Menshchikova, Tatiana V. ; Rusinov, Igor P. ; Markelov, Anton V. ; Chulkov, Evgueni V. ; Doert, Thomas ; Ruck, Michael ; Isaeva, Anna. / Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr. In: Chemistry of Materials. 2018 ; Vol. 30, No. 15. pp. 5272-5284.

BibTeX

@article{e2daa2f7a9124df19c5e57303074fa40,
title = "Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr",
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.",
keywords = "BITEI SINGLE-CRYSTALS, THERMOELECTRIC PROPERTIES, CHEMISTRY, PRESSURE, SURFACES, SCHEMES, STATES, BULK, BII3",
author = "Alexander Zeugner and Johannes Teichert and Martin Kaiser and Menshchikova, {Tatiana V.} and Rusinov, {Igor P.} and Markelov, {Anton V.} and Chulkov, {Evgueni V.} and Thomas Doert and Michael Ruck and Anna Isaeva",
year = "2018",
month = aug,
day = "14",
doi = "10.1021/acs.chemmater.8b02005",
language = "English",
volume = "30",
pages = "5272--5284",
journal = "Chemistry of Materials",
issn = "0897-4756",
publisher = "American Chemical Society",
number = "15",

}

RIS

TY - JOUR

T1 - Synthesis, Crystal and Topological Electronic Structures of New Bismuth Tellurohalides Bi2TeBr and Bi3TeBr

AU - Zeugner, Alexander

AU - Teichert, Johannes

AU - Kaiser, Martin

AU - Menshchikova, Tatiana V.

AU - Rusinov, Igor P.

AU - Markelov, Anton V.

AU - Chulkov, Evgueni V.

AU - Doert, Thomas

AU - Ruck, Michael

AU - Isaeva, Anna

PY - 2018/8/14

Y1 - 2018/8/14

N2 - 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.

AB - 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.

KW - BITEI SINGLE-CRYSTALS

KW - THERMOELECTRIC PROPERTIES

KW - CHEMISTRY

KW - PRESSURE

KW - SURFACES

KW - SCHEMES

KW - STATES

KW - BULK

KW - BII3

UR - http://www.scopus.com/inward/record.url?scp=85049840777&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/synthesis-crystal-topological-electronic-structures-new-bismuth-tellurohalides-bi2tebr-bi3tebr

U2 - 10.1021/acs.chemmater.8b02005

DO - 10.1021/acs.chemmater.8b02005

M3 - Article

AN - SCOPUS:85049840777

VL - 30

SP - 5272

EP - 5284

JO - Chemistry of Materials

JF - Chemistry of Materials

SN - 0897-4756

IS - 15

ER -

ID: 36279527