Temperature driven phase transition at the antimonene/Bi2Se3 van der Waals heterostructure
We report the discovery of a temperature induced phase transition between the αand βstructures of antimonene. When antimony is deposited at room temperature on bismuth selenide, it forms domains of α-antimonene having different orientations with respect to the substrate. During a mild annealing, the βphase grows and prevails over the αphase, eventually forming a single domain that perfectly matches the surface lattice structure of bismuth selenide. First principles thermodynamics calculations of this van der Waals heterostructure explain the different temperature-dependent stability of the two phases and reveal a minimum energy transition path. Although the formation energies of free-standing α- and β-antimonene only slightly differ, the βphase is ultimately favoured in the annealed heterostructure due to an increased interaction with the substrate mediated by the perfect lattice match.