American Chemical Society
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Temperature Driven Phase Transition at the Antimonene/Bi2Se3 van der Waals Heterostructure

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Version 2 2019-10-01, 12:03
Version 1 2019-09-05, 17:04
posted on 2019-10-01, 12:03 authored by Conor Hogan, Kris Holtgrewe, Fabio Ronci, Stefano Colonna, Simone Sanna, Paolo Moras, Polina M. Sheverdyaeva, Sanjoy Mahatha, Marco Papagno, Ziya S. Aliev, Mahammad Babanly, Evgeni V. Chulkov, Carlo Carbone, Roberto Flammini
We report the discovery of a temperature-induced phase transition between the α and β structures 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 β phase grows and prevails over the α phase, 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 freestanding α- and β-antimonene only slightly differ, the β phase is ultimately favored in the annealed heterostructure due to an increased interaction with the substrate mediated by the perfect lattice match.