Takahashi Lauren, Takahashi Keisuke
Freelance Researcher, Central Ward, Sapporo 064, Japan.
Center for Materials Research by Information Integration (CMI2), National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan.
Dalton Trans. 2017 Mar 27;46(13):4259-4264. doi: 10.1039/c7dt00372b.
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.
通过第一性原理计算探索了二维氮化硼的八边形同素异形体。计算表明，二维八边形氮化硼能够形成，其结合能与二维六边形氮化硼相当。此外，发现二维八边形氮化硼的带隙小于二维六边形氮化硼，这表明其具有半导体属性的可能性。二维八边形氮化硼还具有通过物理吸附进行分层的能力。二维八边形氮化硼中存在的缺陷也会由于硼原子的缺失而导致引入磁矩。还发现缺陷的存在使六边形和八边形氮化硼都对氢具有反应性，在有氮存在的情况下反应性更强。因此，证实二维八边形氮化硼有潜力通过晶格形状和有目的地引入缺陷来调整性质和反应性。
