Understanding the structural transition of TiSe2 monolayer from coordination chemistry

Monolayer TiSe2 exhibits a low-temperature phase transition whose underlying mechanism attracts more and more attention. Furthermore, reproducing the experimentally observed band structure in normal phase has posted a challenge in many first-principle studies. For these issues , some approaches beyond standard density functional theory have been considered recently.1 This study highlights the roles of coordinate interaction in TiSe2. By applying the principles of coordination chemistry, we offer a unified framework that accounts for its phase transition and amusing band structures. These insights would provide a broader and more cohesive understanding of structural transitions in transition metal dichalcogenides.