Energy-gap modulation of BN ribbons by transverse electric fields: First-principles calculations

Zhang, Zhuhua; Guo, Wanlin

doi:10.1103/physrevb.77.075403

Cited by 281 publications

(216 citation statements)

References 31 publications

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“…A relevant electronic property for purposes of optical applications and quantum confinement effect is related to the scaling behaviour of the band gap with ribbon width, as previously investigated in the literature for 2D materials, for instance: graphene nanoribbons 1,2,29-31,41,42 , boron nitride nanoribbons 43,44 , silicene nanoribbons [45][46][47][48] and phosphorene nanoribbons 23,32,33 . Recent studies via first principles calculations have indicated that the band gaps of BPNs possess different scaling laws depending on the edge type and thus suggesting its usage as a convenient tool for identifying acBPNs and zzBPNs samples with similar geometric widths, since the previous results have shown that the band gap is larger in zzBPNs than in acBPNs for the same ribbon width.…”

Section: Scaling Laws Of Band Gaps For Phosphorene Nanoribbonsmentioning

confidence: 99%

Boundary conditions for phosphorene nanoribbons in the continuum approach

et al. 2016

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We investigate the energy spectrum of single layer black phosphorene nanoribbons (BPN) by means of a low-energy expansion of a recently proposed tight-binding model that describes electron and hole bands close to the Fermi energy level. Using the continuum approach, we propose boundary conditions based on sublattice symmetries for BPN with zigzag and armchair edges and show that our results for the energy spectra exhibit good agreement with those obtained by using the five-parameter tight-binding model. We also explore the behaviour of the energy gap versus the nanoribbon width W . Our findings demonstrate that band gap of armchair BPNs scale as 1/W 2 , while zigzag BPNs exhibit a 1/W tendency. We analyse the different possible combinations of the zigzag edges that result two-fold degenerate and non-degenerate edge states. Furthermore, we obtain expressions for the wave functions and discuss the limit of validity of such analytical model.

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Section: Scaling Laws Of Band Gaps For Phosphorene Nanoribbonsmentioning

confidence: 99%

Boundary conditions for phosphorene nanoribbons in the continuum approach

et al. 2016

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“…[29][30][31] Though BN has the same planar structure as graphene due to the ionic character of B-N bonds, BN crystal is a wide band gap insulator with an energy gap of 4.6 eV. [32][33][34][35] The perfect lattice matching between graphene and BN layers make it possible to construct nanoscale devices. 36 Following the synthesis of hexagonal monolayer of ZnO, 37 the II-VI metal-oxide analogue of graphene, it was also predicted that ZnO nanoribbons have ferromagnetic order in their ground state.…”

Section: Introductionmentioning

confidence: 99%

Adsorption of alkali, alkaline-earth, and 3dtransition metal atoms on silicene

2013

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The adsorption characteristics of alkali, alkaline earth and transition metal adatoms on silicene, a graphene-like monolayer structure of silicon, are analyzed by means of first-principles calculations. In contrast to graphene, interaction between the metal atoms and the silicene surface is quite strong due to its highly reactive buckled hexagonal structure. In addition to structural properties, we also calculate the electronic band dispersion, net magnetic moment, charge transfer, workfunction and dipole moment of the metal adsorbed silicene sheets. Alkali metals, Li, Na and K, adsorb to hollow site without any lattice distortion. As a consequence of the significant charge transfer from alkalis to silicene metalization of silicene takes place. Trends directly related to atomic size, adsorption height, workfunction and dipole moment of the silicene/alkali adatom system are also revealed. We found that the adsorption of alkaline earth metals on silicene are entirely different from their adsorption on graphene. The adsorption of Be, Mg and Ca turns silicene into a narrow gap semiconductor. Adsorption characteristics of eight transition metals Ti, V, Cr, Mn, Fe, Co, Mo and W are also investigated. As a result of their partially occupied d orbital, transition metals show diverse structural, electronic and magnetic properties. Upon the adsorption of transition metals, depending on the adatom type and atomic radius, the system can exhibit metal, half-metal and semiconducting behavior. For all metal adsorbates the direction of the charge transfer is from adsorbate to silicene, because of its high surface reactivity. Our results indicate that the reactive crystal structure of silicene provides a rich playground for functionalization at nanoscale.

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“…In spite of their structural similarities, the two materials are completely distinct electrically: graphene is a good conductor and h-BN is a good insulator [3][4][5][6] . Recently, several attempts have been made to build graphene devices on h-BN substrates to exploit their complementary properties [7][8][9][10] .…”

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confidence: 99%

Direct chemical conversion of graphene to boron- and nitrogen- and carbon-containing atomic layers

et al. 2014

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Graphene and hexagonal boron nitride are typical conductor and insulator, respectively, while their hybrids hexagonal boron carbonitride are promising as a semiconductor. Here we demonstrate a direct chemical conversion reaction, which systematically converts the hexagonal carbon lattice of graphene to boron nitride, making it possible to produce uniform boron nitride and boron carbonitride structures without disrupting the structural integrity of the original graphene templates. We synthesize high-quality atomic layer films with boron-, nitrogen-and carbon-containing atomic layers with full range of compositions. Using this approach, the electrical resistance, carrier mobilities and bandgaps of these atomic layers can be tuned from conductor to semiconductor to insulator. Combining this technique with lithography, local conversion could be realized at the nanometre scale, enabling the fabrication of in-plane atomic layer structures consisting of graphene, boron nitride and boron carbonitride. This is a step towards scalable synthesis of atomically thin two-dimensional integrated circuits.

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Energy-gap modulation of BN ribbons by transverse electric fields: First-principles calculations

Cited by 281 publications

References 31 publications

Boundary conditions for phosphorene nanoribbons in the continuum approach

Boundary conditions for phosphorene nanoribbons in the continuum approach

Adsorption of alkali, alkaline-earth, and 3dtransition metal atoms on silicene

Direct chemical conversion of graphene to boron- and nitrogen- and carbon-containing atomic layers

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