title: Instability and Spontaneous Reconstruction of Few-Monolayer Thick GaN Graphitic Structures.
abstract: Two-dimensional (2D) semiconductors are a very hot topic in solid state science and technology. In addition to van der Waals solids that can be easily formed into 2D layers, it was argued that single layers of nominally 3D tetrahedrally bonded semiconductors, such as GaN or ZnO, also become flat in the monolayer limit; the planar structure was also proposed for few-layers of such materials. In this work, using first-principles calculations, we demonstrate that contrary to the existing consensus the graphitic structure of few-layer GaN is unstable and spontaneously reconstructs into a structure that remains hexagonal in plane but with covalent interlayer bonds that form alternating octagonal and square (8|4 Haeckelite) rings with pronounced in-plane anisotropy. Of special interest is the transformation of the band gap from indirect in planar GaN toward direct in the Haeckelite phase, making Haeckelite few-layer GaN an appealing material for flexible nano-optoelectronics.
authors.affiliation: Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST) , 1-1-1 Higashi, Tsukuba 305-8565, Japan.
authors.forename: A V
authors.initials: AV
authors.lastname: Kolobov
authors.affiliation: Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST) , 1-1-1 Higashi, Tsukuba 305-8565, Japan.
authors.forename: P
authors.initials: P
authors.lastname: Fons
authors.affiliation: Nanoelectronics Research Institute, National Institute of Advanced Industrial Science and Technology (AIST) , 1-1-1 Higashi, Tsukuba 305-8565, Japan.
authors.forename: J
authors.initials: J
authors.lastname: Tominaga
authors.affiliation: Université Grenoble Alpes, CEA, LETI , MINATEC campus, F38054 Grenoble, France.
authors.forename: B
authors.initials: B
authors.lastname: Hyot
authors.affiliation: Université Grenoble Alpes, CEA, LETI , MINATEC campus, F38054 Grenoble, France.
authors.forename: B
authors.initials: B
authors.lastname: André
keywords: Haeckelite phase; few-monolayer GaN structure; geometry optimization; indirect-to-direct gap transformation; instability of graphitic phase; phonon dispersion