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.

Comments

Copyright © 2015 Elsevier Inc. All rights reserved.

ORCID ID

0000-0001-7825-8667

DOI

10.1016/j.jssc.2015.08.011

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Peer Reviewed

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