Thermodynamics, core-level spectroscopy, morphology, and work function study of different TiCl3 crystalline phases: A theoretical approach

Computer simulation has been widely applied in many research fields owing to its superiority in revealing an insight understanding of the phenomena. In this work, the thermodynamics, core-level spectroscopy, morphology, and work function of TiCl3 with three different crystalline phases (α, β, and γ) have been comprehensively computed employing the Materials Studio package. Our computational DFT-D approach gives a structural description of the TiCl3 phases in good agreement with experiment. The core-level spectroscopy confirmed that α, β, and γ modifications for TiCl3 have lightly affected on the valences of the constitutional elements. A series of possible growth faces (h k l) were deduced using the classic Bravais-Friedel-Donnay-Harker (BFDH) model. We conclude that the sequence of work function for (0 0 1) surface was α > β ≈ γ.