Journal
JOURNAL OF APPLIED PHYSICS
Volume 111, Issue 8, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4704191
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Funding
- MRSEC of the National Science Foundation (NSF) [DMR-0819885]
- US-NSF through the MRSEC
- NNIN
- University of Minnesota (UMN)
- NSF [EAR-0810272]
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [0931145] Funding Source: National Science Foundation
- Directorate For Geosciences
- Division Of Earth Sciences [0810272] Funding Source: National Science Foundation
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The electronic structure, lattice dynamics, and Raman spectra of the kesterite, stannite, and pre-mixed Cu-Au (PMCA) structures of Cu2ZnSnS4 (CZTS) and Cu2ZnSnSe4 (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 C-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. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4704191]
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