title: Structural Complexity and Phonon Physics in 2D Arsenenes.
abstract: In the quest for stable 2D arsenic phases, four different structures have been recently claimed to be stable. We show that, due to phonon contributions, the relative stability of those structures differs from previous reports and depends crucially on temperature. We also show that one of those four phases is in fact mechanically unstable. Furthermore, our results challenge the common assumption of an inverse correlation between structural complexity and thermal conductivity. Instead, a richer picture emerges from our results, showing how harmonic interactions, anharmonicity, and symmetries all play a role in modulating thermal conduction in arsenenes. More generally, our conclusions highlight how vibrational properties are an essential element to be carefully taken into account in theoretical searches for new 2D materials.
authors.affiliation: Institute of Materials Chemistry, TU Wien , A-1060 Vienna, Austria.
authors.forename: Jesús
authors.identifier: http://orcid.org/0000-0003-0971-1098
authors.initials: J
authors.lastname: Carrete
authors.affiliation: Departamento de Física de la Materia Condensada, Facultad de Física, Universidad de Santiago de Compostela , E-15782 Santiago de Compostela, Spain.
authors.forename: Luis J
authors.initials: LJ
authors.lastname: Gallego
authors.affiliation: Université Grenoble Alpes , F-38000 Grenoble, France.|CEA, LITEN, 17 rue des Martyrs, F-38054 Grenoble, France.
authors.forename: Natalio
authors.initials: N
authors.lastname: Mingo