A comparative study of the atomic structures of Ge-doped As4S3 and P4Se3 molecular glasses

Kalkan B., Benmore C. J. , Aitken B. G. , Sen S., Clark S. M.

JOURNAL OF NON-CRYSTALLINE SOLIDS, vol.514, pp.83-89, 2019 (Journal Indexed in SCI) identifier identifier

  • Publication Type: Article / Article
  • Volume: 514
  • Publication Date: 2019
  • Doi Number: 10.1016/j.jnoncrysol.2019.03.043
  • Page Numbers: pp.83-89


The structures of pseudo-binary P-Se and As-S glasses with compositions close to the P4Se3 and As4S3 stoichiometry with a few atom %Ge doping were determined using Monte Carlo simulations constrained by density and x-ray scattering measurements. We find that these glasses consist predominantly of P4Se3 and As4S3 molecules. The Ge doping results in some important differences between the two glasses. The P-Se glass displays significantly higher intermolecular connectivity via P-Se-Ge linkages, consistent with the significantly higher glass transition temperature and lower fragility of this liquid compared to its As-S counterpart. We also speculate that a consequence of this difference in the intermolecular connectivity would be to delay any pressure induced conversion from a molecular to a network structure for the Ge doped P-Se glass compared to the Ge-doped As-S glass.