Structural Polymorphism in 'Kesterite' Cu2ZnSnS4: Raman Spectroscopy and First-Principles Calculations Analysis

Mirjana Dimitrievska, Federica Boero, Alexander Litvinchuk, Simona Delsante, Gabriella Borzone, Alejandro Perez-Rodriguez, Victor Izquierdo-Roca

Research output: Contribution to journalArticlepeer-review

86 Scopus Citations

Abstract

This work presents detailed structural and vibrational characterization of different Cu2ZnSnS4 (CZTS) polymorphs (space groups: I4-, P4-2c, and P4-2m), using Raman spectroscopy and first-principles calculations. Multiwavelength Raman measurements on bulk crystalline CZTS samples permitted determination of the vibrational modes of each polymorph structure, with frequencies matching well with the results obtained from simulations. The results present Raman spectra fingerprints as well as experimental references for the different polymorph modifications.
Original languageAmerican English
Pages (from-to)3467-3474
Number of pages8
JournalInorganic Chemistry
Volume56
Issue number6
DOIs
StatePublished - 2017

NREL Publication Number

  • NREL/JA-5900-68155

Keywords

  • kesterite
  • polymorphs
  • structural properties
  • vibrational properties

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