Chemical and Lattice Stability of the Tin Sulfides

Jonathan M. Skelton, Lee A. Burton, Fumiyasu Oba, Aron Walsh

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

The tin sulfides represent a materials platform for earth-abundant semiconductor technologies. We present a first-principles study of the five known and proposed phases of SnS together with SnS2 and Sn2S3. Lattice-dynamics techniques are used to evaluate the dynamical stability and temperature-dependent thermodynamic free energy, and we also consider the effect of dispersion forces on the energetics. The recently identified π-cubic phase of SnS is found to be metastable with respect to the well-known orthorhombic Pnma/Cmcm equilibrium. The Cmcm phase is a low-lying saddle point between Pnma local minima on the potential-energy surface and is observed as an average structure at high temperatures. Bulk rocksalt and zincblende phases are found to be dynamically unstable, and we show that whereas rocksalt SnS can potentially be stabilized under a reduction of the lattice constant the hypothetical zincblende phase proposed in several previous studies is extremely unlikely to form. We also investigate the stability of Sn2S3 with respect to SnS and SnS2 and find that both dispersion forces and vibrational contributions to the free energy are required to explain its experimentally observed resistance to decomposition.

Original languageEnglish
Pages (from-to)6446-6454
Number of pages9
JournalJournal of Physical Chemistry C
Volume121
Issue number12
DOIs
Publication statusPublished - 2017 Mar 30

Fingerprint

zincblende
Tin
Free energy
sulfides
tin
free energy
Potential energy surfaces
Lattice vibrations
saddle points
Lattice constants
platforms
Earth (planet)
potential energy
Thermodynamics
Semiconductor materials
Decomposition
decomposition
Temperature
thermodynamics
temperature

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

Cite this

Skelton, Jonathan M. ; Burton, Lee A. ; Oba, Fumiyasu ; Walsh, Aron. / Chemical and Lattice Stability of the Tin Sulfides. In: Journal of Physical Chemistry C. 2017 ; Vol. 121, No. 12. pp. 6446-6454.
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Chemical and Lattice Stability of the Tin Sulfides. / Skelton, Jonathan M.; Burton, Lee A.; Oba, Fumiyasu; Walsh, Aron.

In: Journal of Physical Chemistry C, Vol. 121, No. 12, 30.03.2017, p. 6446-6454.

Research output: Contribution to journalArticle

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