Electronic, magnetic and optical properties of penta-BN2 nanoribbons: A first principles study

Structural superlubricity at the interface of penta-BN2

“…Penta-BN 2 has better thermal and mechanical stability and higher hardness compared with penta-BN. Its electronic structure, electron transport properties and so on 32–34 have been intensively studied.…”

Enabling enhanced lithium storage capacity of two-dimensional pentagonal BN2 by aluminum doping

“…However, these improvements are limited to pentagonal MX 2 structures with low molecular weight substances and high Li adsorption energy. Although penta -BN 2 in nanoribbon structure has been recently proposed, 29 the Li adsorption on penta -BN 2 nanoribbons is beyond our scope of study. Herein, we focus on the parent, layered structure in MX 2 structures especially for the fundamental understanding of defect substitutions and energetics, which can potentially increase the theoretical storage capacity.…”

Investigation of Bond Energy Effect on the Electronic Band Structure of Penta-Graphene using Tight-Binding Method

“…17,18 The findings have been demonstrated the potential of PG in optoelectronic and photovoltaic applications. [19][20][21][22] The optical properties of PG, penta-SiC 2 and penta-CN 2 have been investigated using density functional theory in combination with the nonequilibrium Green's function formalism. 19 Penta-SiC 2 reveals improved optical properties as compared to its all-carbon analogue.…”

“…21 The optical properties of penta-BN 2 nanoribbons has been studied considering four different kinds of edges, carefully closing the valence shells with H atoms to prevent dangling bonds. 22 According to the density functional theory framework, the findings have been demonstarted that the p-BNNRs have a rich optical behavior, varying from semiconductor to halfmetal. From an optical absorption point of view, they mainly absorb at ultraviolet region of the spectrum, particularly at UV-B region, which could designate a potential application as a UV filter.…”

“…From an optical absorption point of view, they mainly absorb at ultraviolet region of the spectrum, particularly at UV-B region, which could designate a potential application as a UV filter. 22 The mechanical properties of PG, hydrogenated PG, and penta-CN 2 sheets have been investigated using reactive molecular dynamics simulations. 23 The maximal in-plane stress of PG falls within 17-20 N m −1 as temperature varies in the range of 300-900 K. The strain at this maximal stress was 40.2, 35.0, 35.4 and 35.6% at 300, 500, 700, and 900 K, respectively.…”