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


Reference:

Skelton, J. M., Jackson, A. J., Dimitrievska, M., Wallace, S. K. and Walsh, A., 2015. Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4. APL Materials, 3 (4), 041102.

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    Official URL:

    http://dx.doi.org/10.1063/1.4917044

    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.

    Details

    Item Type Articles
    CreatorsSkelton, J. M., Jackson, A. J., Dimitrievska, M., Wallace, S. K. and Walsh, A.
    DOI10.1063/1.4917044
    DepartmentsFaculty of Science > Chemistry
    Research CentresCentre for Sustainable Chemical Technologies
    EPSRC Centre for Doctoral Training in Statistical Mathematics (SAMBa)
    RefereedYes
    StatusPublished
    ID Code44590

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