Calculation of the lattice dynamics and Raman spectra of copper zinc tin chalcogenides and comparison to experiments

Ankur Khare, Burak Himmetoglu, Melissa Johnson, David J. Norris, Matteo Cococcioni, Eray S. Aydil

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197 Scopus citations

Abstract

The electronic structure, lattice dynamics, and Raman spectra of the kesterite, stannite, and pre-mixed Cu-Au (PMCA) structures of Cu 2ZnSnS 4 (CZTS) and Cu 2ZnSnSe 4 (CZTSe) were calculated using density functional theory (DFT). Differences in longitudinal and transverse optical (LO-TO) splitting in kesterite, stannite, and PMCA structures can be used to differentiate them. The -point phonon frequencies, which give rise to Raman scattering, exhibit small but measurable shifts, for these three structures. Experimentally measured Raman scattering from CZTS and CZTSe thin films were examined in light of DFT calculations and deconvoluted to explain subtle shifts and asymmetric line shapes often observed in CZTS and CZTSe Raman spectra. Raman spectroscopy in conjunction with ab initio calculations can be used to differentiate between kesterite, stannite, and PMCA structures of CZTS and CZTSe.

Original languageEnglish (US)
Article number083707
JournalJournal of Applied Physics
Volume111
Issue number8
DOIs
StatePublished - Apr 15 2012

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