Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4

Jonathan M. Skelton, Adam J. Jackson, Mirjana Dimitrievska, Suzanne K. Wallace, Aron Walsh

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43 Citations (Scopus)
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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.
Original languageEnglish
Article number041102
JournalAPL Materials
Volume3
Issue number4
DOIs
Publication statusPublished - 1 Apr 2015

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