Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4
File(s)
Published version
Author(s)
Skelton, JM
Jackson, AJ
Dimitrievska, M
Wallace, SK
Walsh, A
Type
Journal Article
Abstract
Cu2ZnSnS4 (CZTS) is a promising material for photovoltaic and thermoelectric applications. Issues with quaternary semiconductors include chemical disorder (e.g., Cu–Zn antisites) and disproportionation into secondary phases (e.g., ZnS and Cu2 SnS 3). To provide a reference for the pure kesterite structure, we report the vibrational spectra—including both infra-red and Raman intensities—from lattice-dynamics calculations using first-principles force constants. Three-phonon interactions are used to estimate phonon lifetimes (spectral linewidths) and thermal conductivity. CZTS exhibits a remarkably low lattice thermal conductivity, competitive with high-performance thermoelectric materials. Transition from the sulfide to selenide (Cu2ZnSnSe4) results in softening of the phonon modes and an increase in phonon lifetimes.
Date Issued
2015-04-07
Date Acceptance
2015-03-26
Citation
APL Materials, 2015, 3 (4)
ISSN
2166-532X
Publisher
AIP Publishing
Journal / Book Title
APL Materials
Volume
3
Issue
4
Copyright Statement
© 2015 Author(s). All article content, except where otherwise noted, is licensed under a Creative Commons Attribution 3.0 Unported License.
License URL
Subjects
Science & Technology
Technology
Physical Sciences
Nanoscience & Nanotechnology
Materials Science, Multidisciplinary
Physics, Applied
Science & Technology - Other Topics
Materials Science
Physics
TOTAL-ENERGY CALCULATIONS
WAVE BASIS-SET
THIN-FILMS
MODEL
Publication Status
Published
Article Number
041102