The achievement of half-metallicity with ferromagnetic (FM) coupling has become a key technology for the development of one-dimensional (1D) nanoribbons for spintronic applications. Unfortunately, in previous studies, such a half-metallicity always occurs upon certain external constraints. Here we, for the first time, demonstrate, via density functional theory (DFT), that the recent experimenta...

Thermoelectric materials have attracted the attention of scientists because they directly convert waste heat electric energy into valuable electrical energy. In recent years, boron nitride structure has much due to its thermoelectric properties and environmental friendliness. this paper, nanoribbons were simulated analyzed, discovering that figure-of-merit (ZT) value armchair is better than zig...

In this letter we extend previously established results for nested carbon nanocones to both nested boron nitride and carbon-boron nitride nanocones. Based purely on mechanical principles and classical mathematical modelling techniques, we determine the energetically favourable structures for nested boron nitride and carbon-boron nitride nanocones. While only three apex angles for boron nitride ...

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Two-dimensional atomic sheets such as graphene and boron nitride monolayers represent a new class of nanostructured materials for a variety of applications. However, the intrinsic electronic structure of graphene and h-BN atomic sheets limits their direct application in electronic devices. By first-principles density functional theory calculations we demonstrate that band gap of zigzag BN nanor...

Gradient-corrected density functional theory (DFT) computations were performed to investigate the geometry, electronic property, formation energy, and reactivity of Stone-Wales (SW) defects in zigzag-edge and armchair-edge boron nitride nanoribbons (BNNRs). The formation energies of SW defects increase with an increase in the widths of BNNRs and are orientation-dependent. SW defects considerabl...