Prediction study of Optical, structural and electronic properties of WClx (x = 3 to 6)

The molecular structures of WCl₆, WCl₅, WCl₄, WCl₃ have been optimized by density functional theory calculations. We report the stability of the phases in the ground state, the total energies and the optoelectronic properties of the W-Cl system. We find that the material having a low tungsten concentration shows a low DOS at the Fermi level, which implies a high resistivity. Both polymorphs of WCl₆ are crystalline solids at room temperature and show the (α- WCl₆) and (β- WCl₆) phases of space group R-3 and P-3 m1 observed at 228 °C. The change in temperature influences the structural, electronic and optical properties. The object of this paper does not concern only the study of all phases, but also one controls the physical states of the molecular materials when they are subjected to polymorphic changes. Calculations on the molecular structure under symmetry indicated an orbitally degenerate ground state with bond distances in good agreement with experiment.