Morphology and growth habit of a new flux-grown layered semiconductor KBiS2 revealed by diffraction-contrast tomography

17 January 2022, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


Single crystals of rhombohedral KBiS2 were synthesized for the first time, and the structure, growth habit and properties of this layered semiconductor are presented. The single crystals form from a reactive K2S5 salt flux and are still embedded in the residual flux, without removal from the reaction vessel throughout the whole study. Laboratory diffraction contrast tomography (LabDCT) is used to identify the crystalline phase, orientation, and microstructure of crystals. Meanwhile, powder and single crystal X-ray diffraction were performed to determine detailed crystallographic information. Morphology of the crystalline assemblies observed by absorption contrast tomography reveals screw-dislocation-driven growth to be the dominant mechanism. First-principles electronic structure simulations predict rhombohedral KBiS2 to be a semiconductor with an indirect band gap, which was confirmed by experiment. This study demonstrates how non-destructive tomography imaging and 3D crystallography methods can lead to advances in discovering new materials and studying crystal growth mechanisms.


material descovery
layered material
crystal growth habit

Supplementary materials

KBiS2 tomography supporting information
(1), Tube-Overview: movie of the whole tube. (2), Crystal-Detail: movie of absorption contrast tomography region, Figure 1(f). (3), Laue: movie of Laue diffraction which no background deduction. (4), Table S1: crystallographic information of rhombohedral KBiS2 from single crystal XRD. (5), Figure S1: powder XRD and structure for both rhombohedral and cubic KBiS2. (6), Figure S2: SEM and microscope pictures of rhombohedral KBiS2 crystals. (7), Figure S3: Laue diffraction rotation tracking with {hkl} planes and crystal orientations. (8), Figure S4: DFT-PBE electronic band structure. (9), Figure S5: HSE06 electronic band structure

Supplementary weblinks


Comments are not moderated before they are posted, but they can be removed by the site moderators if they are found to be in contravention of our Commenting Policy [opens in a new tab] - please read this policy before you post. Comments should be used for scholarly discussion of the content in question. You can find more information about how to use the commenting feature here [opens in a new tab] .
This site is protected by reCAPTCHA and the Google Privacy Policy [opens in a new tab] and Terms of Service [opens in a new tab] apply.