Electronic Structures and Carrier Mobilities of Blue Phosphorus Nanoribbons and Nanotubes: A First-Principles Study

Xiao, Jin; Long, Mengqiu; Deng, Chaosheng; He, Jun; Cui, Li-Ling; Xu, Hui

doi:10.1021/acs.jpcc.5b12112

Cited by 95 publications

(58 citation statements)

References 60 publications

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“…The theoretical premise for this kind of phosphorus-based nanosystems appeared in the article by Seifert et al back in 2000 [11], and other theoretical studies followed in later years (see, for instance, [12]). But the largest number of reports on phosphorene nanotubes (PNTs) have come out in recent times [13][14][15][16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31][32]. The vast majority of these works correspond to theoretical first-principle investigations (including density functional theory (DFT) calculations), covering a wide spectrum of physical and chemical properties.…”

Section: Introductionmentioning

confidence: 99%

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Vergara

Flórez

Correa

2020

Mater. Res. Express

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We investigate the electronic properties of blue-phosphorene nanotubes using density functional theory first-principle calculations, taking into account, in particular, the presence of atom vacancies in the structure. The study considers both zigzag and armchair achiral configurations and reports on the structure and the electron energy states of the nanostructure. Compared to pristine blue-phosphorene nanotubes, which exhibit values of the fundamental bandgap between one and two electron-volts. For atomic single vacancies, the incorporation of spin-polarization helps to identify the induction of localized mid-gap states in the blue phosphorene nanotubes. The difference of energy between the highest near-valence and lower near-conduction localized states is, approximately, of 0.5 eV. Also the increase of the single vacancies concentration leads to the formation of additional bands that change the energy gap of the system.

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Section: Introductionmentioning

confidence: 99%

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Vergara

Flórez

Correa

2020

Mater. Res. Express

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“…[17] and the electronic properties of β-P nanotubes have been discussed in Refs. [18,19]. In the latter works round tubes have been generated by rolling up pristine β-P and faceted nanotubes by creating defect lines.…”

Section: Introductionmentioning

confidence: 99%

Nanotubes based on monolayer blue phosphorus

Montes

Schwingenschlögl

2016

Phys. Rev. B

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“…On the right hand side of Figure 2 we show for the zigzag nanoribbons the charge density obtained for the energy range from −0.2 to 0.2 eV. [ 33,34 ] have found bandgaps for H terminated armchair and zigzag βP nanoribbons. It is therefore clear that edge functionalization will play a critical role for the electronic properties of these nanoribbons.…”

Section: Monolayer Fetsmentioning

confidence: 94%

“…[24][25][26] Because of quantum confi nement and unique edge effects, nanoribbons exhibit many exploitable features, in particular from the electrical, optical, and magnetic point of view. [ 33,34 ] In order to establish the properties of αP and βP nanoribbons we study in this paper in a fi rst step their electronic structure. [29][30][31] The electronic transport in metallic αP nanoribbons has been investigated theoretically, fi nding a robust negative differential resistance.…”

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confidence: 99%

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High‐Performance Field‐Effect Transistors Based on αP and βP

Montes

Schwingenschlögl

2019

Advanced Materials

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convert the puckered structure of αP into a buckled structure with hexagonal unit cell, giving rise to another 2D allotrope (derived from blue phosphorus; βP). [ 18 ] Based on fi rst-principles calculations, βP is as stable as αP, but is predicted to have very different electronic properties. While αP has a direct bandgap of ≈1 eV at the Γ point, the ≈2 eV bandgap of βP is indirect. The electronic states of both materials can be easily modulated by employing axial strain. [ 16,18 ] It may be possible to mechanically exfoliate βP from the bulk compound, while so far it only has been synthesized by molecular beam epitaxial growth on Au(111) substrate. [ 19 ] Both αP and βP have great potential in applications due to their extraordinary electronic and thermal transport characteristics. [ 20 ] In order to engineer nanostructured FETs, a series of strategies have been applied in the past, [21][22][23] including the use of nanotubes and nanoribbons. [24][25][26] Because of quantum confi nement and unique edge effects, nanoribbons exhibit many exploitable features, in particular from the electrical, optical, and magnetic point of view. [ 27,28 ] Nanoribbons of αP can be both metallic and semiconducting, depending on their crystallographic direction and the functionalization of the edges. [29][30][31] The electronic transport in metallic αP nanoribbons has been investigated theoretically, fi nding a robust negative differential resistance. [ 32 ] On the other hand, both armchair and zigzag βP nanoribbons are semiconducting, while the nature of the bandgap (direct or indirect) is different. [ 33,34 ] In order to establish the properties of αP and βP nanoribbons we study in this paper in a fi rst step their electronic structure. In a second step we propose a FET design based on connected armchair and zigzag nanoribbons cut out of a single sheet of αP or βP, which ensures atomically perfect junctions. We then characterize the performance of such devices by means of transport calculations using the nonequilibrium Green's function method.Our fi rst-principles calculations were based on density functional theory as implemented in the SIESTA code. [ 35,36 ] All structures were fully relaxed until the Hellman-Feynman forces had declined to less than 0.02 eV Å −1 . Double zeta plus polarization basis sets were employed, the core electrons were described by norm-conserving Troullier-Martins pseudopotentials, [ 37 ] and the exchange correlation functional was used for the generalized gradient approximation. The reciprocal space was sampled on a Monkhorst-Pack 1 × 1 × 10 k-mesh and the real space mesh refered to an energy cutoff of 200 Ry.Electron transport calculations were performed using the nonequilibrium Green's function method (SMEAGOL package [ 38,39 ] ). Semi-infi nite electrodes connected to the central The electronic properties of black and blue phosphorus nanoribbons are investigated, which enables the proposal of junction-free fi eld-effect transistors that comprise metallic armchair nanoribbons as electrodes and, in bet...

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Electronic Structures and Carrier Mobilities of Blue Phosphorus Nanoribbons and Nanotubes: A First-Principles Study

Cited by 95 publications

References 60 publications

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Effects of single vacancy on electronic properties of blue-phosphorene nanotubes

Nanotubes based on monolayer blue phosphorus

High‐Performance Field‐Effect Transistors Based on αP and βP

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