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Chemistry and Physics Faculty Articles
Title
Polymorphism and Second Harmonic Generation in a Novel Diamond-like Semiconductor: Li2MnSnS4
Document Type
Article
Publication Date
11-2015
Publication Title
Journal of Solid State Chemistry
Keywords
Sulfide, Polymorphism, Stannite, Kesterite, SHG
ISSN
0022-4596
Volume
231
First Page
256
Last Page
266
Abstract
High-temperature, solid-state synthesis in the Li2MnSnS4 system led to the discovery of two new polymorphic compounds that were analyzed using single crystal X-ray diffraction. The α-polymorph crystallizes in Pna21 with the lithium cobalt (II) silicate, Li2CoSiO4, structure type, where Z=4, R1=0.0349 and wR2=0.0514 for all data. The β-polymorph possesses the wurtz-kesterite structure type, crystallizing in Pn with Z=2, R1=0.0423, and wR2=0.0901 for all data. Rietveld refinement of synchrotron X-ray powder diffraction was utilized to quantify the phase fractions of the polymorphs in the reaction products. The α/β-Li2MnSnS4 mixture exhibits an absorption edge of ∼2.6–3.0 eV, a wide region of optical transparency in the mid- to far-IR, and moderate SHG activity over the fundamental range of 1.1–2.1 μm. Calculations using density functional theory indicate that the ground state energies and electronic structures for α- and β-Li2MnSnS4, as well as the hypothetical polymorph, γ-Li2MnSnS4 with the wurtz-stannite structure type, are highly similar.
NSUWorks Citation
Devlin, K. P., Glaid, A. J., Brant, J. A., Zhang, J., Srnec, M. N., Clark, D. J., Kim, Y. S., Jang, J. I., Daley, K. R., Moreau, M. A., Madura, J. D., & Aitken, J. A. (2015). Polymorphism and Second Harmonic Generation in a Novel Diamond-like Semiconductor: Li2MnSnS4. Journal of Solid State Chemistry, 231, 256 - 266. https://doi.org/10.1016/j.jssc.2015.08.011. Retrieved from https://nsuworks.nova.edu/cnso_chemphys_facarticles/175
ORCID ID
0000-0001-7825-8667
DOI
10.1016/j.jssc.2015.08.011
Comments
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