Data for "Bi4O4Cu1.7Se2.7Cl0.3: Intergrowth of BiOCuSe and Bi2O2Se Stabilized by the Addition of a Third Anion"

Gibson, Quinn, Dyer, Matthew, Alaria, Jonathan, Edwards, Holly, Dhanak, Vin, Manning, Troy and Rosseinsky, Matthew (2017) Data for "Bi4O4Cu1.7Se2.7Cl0.3: Intergrowth of BiOCuSe and Bi2O2Se Stabilized by the Addition of a Third Anion". [Data Collection]

Original publication URL: http://dx.doi.org/10.1021/jacs.7b06168

Collection description

Paper Abstract: Layered two-anion compounds are of interest for their diverse elec-tronic properties. The modular nature of their layered structures offers opportunities for the construction of complex stackings used to introduce or tune functionality, but the accessible layer combina-tions are limited by the crystal chemistries of the available anions. We present a layered three-anion material, Bi4O4Cu1.7Se2.7Cl0.3, which adopts a new structure type composed of alternately stacked BiOCuSe and Bi2O2Se-like units. This structure is accessed by inclusion of three chemically distinct anions, which are accommo-dated by aliovalently substituted Bi2O2Se0.7Cl0.3 blocks coupled to Cu-deficient Bi2O2Cu1.7Se2 blocks, producing a formal charge modulation along the stacking direction. The hypothetical parent phase Bi4O4Cu2Se3 is unstable with respect to its charge-neutral stoichiometric building blocks. The complex layer stacking confers excellent thermal properties upon Bi4O4Cu1.7Se2.7Cl0.3: a room tem-perature thermal conductivity (κ) of 0.4(1) W/mK was measured on a pellet with preferred crystallite orientation along the stacking axis, with perpendicular measurement indicating it is also highly aniso-tropic. This κ value lies in the ultra-low regime and is smaller than that of both BiOCuSe and Bi2O2Se. Bi4O4Cu1.7Se2.7Cl0.3 behaves like a charge-balanced semiconductor with a narrow band gap. The chemical diversity offered by the additional anion allows the inte-gration of two common structural units in a single phase by the simultaneous and coupled creation of charge-balancing defects in each of the units. The raw data for D iffraction, Physical Properties, Reflectance, and XPS data presented here

Keywords: Diffraction, Physical Properties, Reflectance, XPS
Divisions: Faculty of Science and Engineering > School of Physical Sciences
Depositing User: Quinn Gibson
Date Deposited: 24 Oct 2017 10:41
Last Modified: 24 Oct 2017 10:41
URI: http://datacat.liverpool.ac.uk/id/eprint/408

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