A universal chemical potential for sulfur vapours

Adam J. Jackson, Davide Tiana, Aron Walsh

Research output: Contribution to journalArticle

18 Citations (Scopus)

Abstract

The unusual chemistry of sulfur is illustrated by the tendency for catenation. Sulfur forms a range of open and closed Sn species in the gas phase, which has led to speculation on the composition of sulfur vapours as a function of temperature and pressure for over a century. Unlike elemental gases such as O2 and N2, there is no widely accepted thermodynamic potential for sulfur. Here we combine a first-principles global structure search for the low energy clusters from S2 to S8 with a thermodynamic model for the mixed-allotrope system, including the Gibbs free energy for all gas-phase sulfur on an atomic basis. A strongly pressure-dependent transition from a mixture dominant in S2 to S8 is identified. A universal chemical potential function, μS(T,P), is proposed with wide utility in modelling sulfurisation processes including the formation and annealing of metal chalcogenide semiconductors.

Original languageEnglish
Pages (from-to)1082-1092
Number of pages11
JournalChemical Science
Volume7
Issue number2
DOIs
Publication statusPublished - 2016

All Science Journal Classification (ASJC) codes

  • Chemistry(all)

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