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

doi:10.1021/acs.inorgchem.6b03008

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

Chemistry and Nanoscience

Research output: Contribution to journal › Article › peer-review

97 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 language	American English
Pages (from-to)	3467-3474
Number of pages	8
Journal	Inorganic Chemistry
Volume	56
Issue number	6
DOIs	https://doi.org/10.1021/acs.inorgchem.6b03008
State	Published - 2017

NLR Publication Number

NREL/JA-5900-68155

Keywords

kesterite
polymorphs
structural properties
vibrational properties

Access to Document

10.1021/acs.inorgchem.6b03008

Cite this

@article{5292872b310b443484b7378b4864e057,

title = "Structural Polymorphism in 'Kesterite' Cu2ZnSnS4: Raman Spectroscopy and First-Principles Calculations Analysis",

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.",

keywords = "kesterite, polymorphs, structural properties, vibrational properties",

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

year = "2017",

doi = "10.1021/acs.inorgchem.6b03008",

language = "American English",

volume = "56",

pages = "3467--3474",

journal = "Inorganic Chemistry",

issn = "0020-1669",

publisher = "American Chemical Society",

number = "6",

}

TY - JOUR

T1 - Structural Polymorphism in 'Kesterite' Cu2ZnSnS4: Raman Spectroscopy and First-Principles Calculations Analysis

AU - Dimitrievska, Mirjana

AU - Boero, Federica

AU - Litvinchuk, Alexander

AU - Delsante, Simona

AU - Borzone, Gabriella

AU - Perez-Rodriguez, Alejandro

AU - Izquierdo-Roca, Victor

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

KW - kesterite

KW - polymorphs

KW - structural properties

KW - vibrational properties

U2 - 10.1021/acs.inorgchem.6b03008

DO - 10.1021/acs.inorgchem.6b03008

M3 - Article

SN - 0020-1669

VL - 56

SP - 3467

EP - 3474

JO - Inorganic Chemistry

JF - Inorganic Chemistry

IS - 6

ER -

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

Abstract

NLR Publication Number

Keywords

Access to Document

Fingerprint

Cite this