Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c7cp01680h Click here for additional data file.

نویسندگان

  • Jonathan M. Skelton
  • Lee A. Burton
  • Adam J. Jackson
  • Fumiyasu Oba
  • Stephen C. Parker
  • Aron Walsh
چکیده

We present an in-depth first-principles study of the lattice dynamics of the tin sulphides SnS2, Pnma and π-cubic SnS and Sn2S3. An analysis of the harmonic phonon dispersion and vibrational density of states reveals phonon bandgaps between low- and high-frequency modes consisting of Sn and S motion, respectively, and evidences a bond-strength hierarchy in the low-dimensional SnS2, Pnma SnS and Sn2S3 crystals. We model and perform a complete characterisation of the infrared and Raman spectra, including temperature-dependent anharmonic linewidths calculated using many-body perturbation theory. We illustrate how vibrational spectroscopy could be used to identify and characterise phase impurities in tin sulphide samples. The spectral linewidths are used to model the thermal transport, and the calculations indicate that the low-dimensional Sn2S3 has a very low lattice thermal conductivity, potentially giving it superior performance to SnS as a candidate thermoelectric material.

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منابع مشابه

Lattice dynamics of the tin sulphides SnS2, SnS and Sn2S3: vibrational spectra and thermal transport

We present an in-depth first-principles study of the lattice dynamics of the tin sulphides SnS2, Pnma and p-cubic SnS and Sn2S3. An analysis of the harmonic phonon dispersion and vibrational density of states reveals phonon bandgaps between lowand high-frequency modes consisting of Sn and S motion, respectively, and evidences a bond-strength hierarchy in the low-dimensional SnS2, Pnma SnS and S...

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Formation of porous SnS nanoplate networks from solution and their application in hybrid solar cells† †Electronic supplementary information (ESI) available: Details to performed experiments and characterisation methods, additional XRD data, absorption spectra, TAS data and SEM images. See DOI: 10.1039/c5cc03125g Click here for additional data file.

Solar cells were prepared on glass substrates sputtered with ITO (Psiotec Ltd), which were cleaned in acetone and isopropanol in an ultrasonic bath. Next, a planar TiO2 and also a SnS layer were prepared as described above. Afterwards, the nanostructured SnS layer was infiltrated with P3HT (Plexcore OS 2100) by spin coating a P3HT solution (17.25 mg in chlorobenzene) onto the SnS layer having a...

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عنوان ژورنال:

دوره 19  شماره 

صفحات  -

تاریخ انتشار 2017