title: Structural stability and electronic properties of an octagonal allotrope of two dimensional boron nitride.
abstract: An octagonal allotrope of two dimensional boron nitride is explored through first principles calculations. Calculations show that two dimensional octagonal boron nitride can be formed with a binding energy comparable to two dimensional hexagonal boron nitride. In addition, two dimensional octagonal boron nitride is found to have a band gap smaller than two dimensional hexagonal boron nitride, suggesting the possibility of semiconductive attributes. Two dimensional octagonal boron nitride also has the ability to layer through physisorption. Defects present within two dimensional octagonal boron nitride also lead toward the introduction of a magnetic moment through the absence of boron atoms. The presence of defects is also found to render both hexagonal and octagonal boron nitrides reactive against hydrogen, where greater reactivity is seen in the presence of nitrogen. Thus, two dimensional octagonal boron nitride is confirmed with potential to tailor properties and reactivity through lattice shape and purposeful introduction of defects.
authors.affiliation: Freelance Researcher, Central Ward, Sapporo 064, Japan.
authors.forename: Lauren
authors.initials: L
authors.lastname: Takahashi
authors.affiliation: Center for Materials Research by Information Integration (CMI2), National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan. keisuke.takahashi@eng.hokudai.ac.jp and Graduate School of Engineering, Hokkaido University, N-13, W-8, Sapporo 060-8278, Japan.
authors.forename: Keisuke
authors.identifier: http://orcid.org/0000-0002-9328-1694
authors.initials: K
authors.lastname: Takahashi