Structural and Electronic Properties of Liquid Arsenic Sulfide at High Temperatures: Ab Initio Molecular-Dynamics Simulations

Abstract

The temperature dependences of the structural and electronic properties of liquid As₂S₃ are investigated by means of ab initio molecular-dynamics simulations. It is shown that the three-dimensional network structure is transformed into a two-fold chain-like structure with increasing temperature, as was seen in the liquid As₂Se₃. We discuss the microscopic mechanism of the charge transfer from sulfur to arsenic atoms accompanied with the semiconductor–metal transition in these liquid mixtures.