Electronic and magnetic properties of BNC nanoribbons: a detailed computational study

Bondonic characterization of extended nanosystems: Application to graphene’s nanoribbons

“…(15) the above critical temperature of pristine-defect coexistence in graphene as given by Eq. (12), along side the related bondonic action distance (8), bondonic N-normalized grand canonical internal energy (10) and the associate absolute caloric capacity (11) are respectively computed and represented in Figure 2. The results evidence the gaps that, at critical regime, generally affect all the physical quantities described by the bondonic model.…”

“…Low dimensionality systems are known for presenting electronic [8] and topological [17] properties depending from the size, geometry and orientation (chirality) of their structure; in particular, DFT calculations relate [23] the amplitude of the band gap to a size-threshold of 15 Å approximately, with a gap decrease for larger dimensions of the hexagonal network, setting in the upper side of 20-30 Å of the D ⁄ range the size of armchair nanoribbons with semiconductor-like band gaps. Studies about nanodomains of various shapes and sizes in graphene hybrid layers show [7] that the electronic and magnetic properties can significantly change according to defective atoms concentration in a 20 Å edge super-cell confirming the relevance of L ⁄ scale that current theoretical work correlates, in presence of SW topological defects, to the lattice connectivity properties and to the physical features of the proposed quasi-particle.…”

“…The study clearly supports the importance of having nanodomains in the graphene lattice, whose 2D nature makes it easy to add, remove or move carbon atoms, to create a variety of structural defects. Recent ab initio density functional theory very detailed investigations [7][8][9] evidence in fact that hybrid graphene nanoribbons base the fine tuning of their electronic behaviors, from semiconducting to half-metallic or metallic, on the presence of B x N y nanodomain with peculiar geometries and concentrations. The theoretical descriptions based on bondon quasiparticles represents a useful tool for nanomaterials engineering, including silicene, the Si-analogue of graphene, a promising nanostructure for hydrogen storage [10].…”

Tuning the electronic and magnetic properties of graphene/h-BN hetero nanoribbon: A first-principles investigation

“…30 On the contrary, Zigzag boron nitride nanoribbon (ZBNNR) can have either magnetic or nonmagnetic nature depending on the edge passivation. 31,32 The motivation of the present work emanated from the successful synthesis of BCN monolayer with separately existing in-plane graphene and h-BN domains. 33 This prompted us exploring a uniform graphene/h-BN hybrid phase separated nanoribbon (G/BNNR) by altering the C, B and N atoms in the ribbon systematically, while keeping the ribbon width fixed.…”

Modulating the spin transport behaviors in ZBNCNRs by edge hydrogenation and position of BN chain

“…27,28 The hybridization systems have been successfully fabricated 29,30 in the laboratory and some theory researchers found that the hybridization systems had some special electrical properties. [31][32][33] On the other hand, hydrogenation is a commonly used method to stabilize the edges of the ZGNRs, which including symmetric monohydrogenation, dihydrogenation 34 and asymmetric hydrogenation (2H bonded at one edge and 1H bonded at the other). It has been found that different edge hydrogenations would make the ZGNRs have different transmission performance.…”