Ab initio molecular-dynamics simulation of liquid AsxSe1-x alloys

Ab initio molecular-dynamics simulations have been used to investigate the structure and dynamics properties of the liquid AsxSe1-x at four compositions x=0.2, 0.4, 0.5, and 0.6. We present results for the static structure factors, frequency spectra, and the electronic density of states. The results for the structure factor are in good agreement with the available experimental data. The vibrational density of states has two distinct bands for all compositions; the lower-energy band shifts to higher frequency while the higher-energy band shifts to lower frequency as the number of As atoms increases. The electronic density of states show that the liquid As2Se3 has semiconducting properties; increase or decrease As atoms will reduce the semiconducting character of the sample.