Edge effects on the electronic properties of phosphorene nanoribbons

Peng, Xihong; Copple, Andrew; Wei, Qun

doi:10.1063/1.4897461

Cited by 176 publications

(171 citation statements)

References 37 publications

Supporting

Mentioning

154

Contrasting

Order By: Relevance

“…13 lattice vectors, we realized that ZPNRs meet the Peierls instability(PI), which has been confirmed by Du et al, 14 where they reported the instability brought about susceptibility divergence. There are two universal mechanisms to remove the PI, namely charge density waves (CDW) 15 due to electron-phonon interaction and spin density waves(SDW) 16,17 due to electron-electron interaction.…”

Section: Nanoribbons (Zvnrs)supporting

confidence: 62%

“…In reality, hydrogen and halogen elements terminated ZPNRs have been studied theoretically, showing that the full saturated ZPNRs are good insulators. 13 In order to study the stability and properties of SDW, we exam 1/4 and 1/2 H-saturated nanoribbons by 1 × 4 × 1 supercell. The results still show the existence of magnetic moment at unsaturated edge seen in Fig.…”

Section: 52k B T S Dwmentioning

confidence: 99%

See 1 more Smart Citation

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

Zhang

Wang

et al. 2016

AIP Advances

View full text Add to dashboard Cite

The pursuit of controlled magnetism in semiconductors has been a persisting goal in condensed matter physics. Recently, Vene (phosphorene, arsenene and antimonene) has been predicted as a new class of 2D-semiconductor with suitable band gap and high carrier mobility. In this work, we investigate the edge magnetism in zigzag puckered Vene nanoribbons (ZVNRs) based on the density functional theory. The band structures of ZVNRs show half-filled bands crossing the Fermi level at the midpoint of reciprocal lattice vectors, indicating a strong Peierls instability. To remove this instability, we consider two different mechanisms, namely, spin density wave (SDW) caused by electron-electron interaction and charge density wave (CDW) caused by electron-phonon coupling. We have found that an antiferromagnetic Mott-insulating state defined by SDW is the ground state of ZVNRs. In particular, SDW in ZVNRs displays several surprising characteristics:1) comparing with other nanoribbon systems, their magnetic moments are antiparallelly arranged at each zigzag edge and almost independent on the width of nanoribbons; 2) comparing with other SDW systems, its magnetic moments and band gap of SDW are unexpectedly large, indicating a higher SDW transition temperature in ZVNRs; 3) SDW can be effectively modified by strains and charge doping, which indicates that ZVNRs have bright prospects in nanoelectronic device.

show abstract

Section: Nanoribbons (Zvnrs)supporting

confidence: 62%

Section: 52k B T S Dwmentioning

confidence: 99%

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

Zhang

Wang

et al. 2016

AIP Advances

View full text Add to dashboard Cite

show abstract

“…Previous theoretical 38 and experimental 39 works have demonstrated interesting features coming from the relaxation and passivation of edge structures in graphene nanoribbons, which provide additional ways of modifying their electronic structure. Analogously, it has been recent reported via first-principles calculations of BPNs passivated by H atoms 23 and functionalized by different edge groups 35 , such as H, F, Cl, OH, O, S, and Se, to stabilize the structures removing the edge dangling bonds. For instance, a considered case of zzBPN discussed in the present paper is sketched in Fig.…”

Section: Zigzag Phosphorene Nanoribbonsmentioning

confidence: 99%

“…Following the example of graphene nanoribbons [29][30][31] , one can expect that the electronic spectrum and the transport properties of narrow phosphorene ribbons can be significantly distinct from the case of an infinite sample. Recent studies of BPNs have been based on a tight-binding approach [32][33][34] and via first-principles simulations 23,24,35 that, while giving reasonably precise results for small structures, can become computationally expensive for larger structures. In addition, pure computational approaches are not appropriate to give physical insights into the basic mechanisms behind the results, which is of fundamental importance for a pure theoretical understanding.…”

Section: Introductionmentioning

confidence: 99%

Boundary conditions for phosphorene nanoribbons in the continuum approach

et al. 2016

View full text Add to dashboard Cite

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.

show abstract

“…Further, due to the weak interaction between second and third nearest neighbors, it can easily be deformed under uniaxial compression, becoming, in sequence, an indirect gap semiconductor, a semimetal, a metal, and ultimately undergoing a transition to a square lattice. [1,2,9] Phosphorene can, in principle, be cut and tailored into derived nanostructures [10][11][12]. An interesting feature of finite systems is the possibility of edge states.…”

mentioning

confidence: 99%

Phosphorene nanoribbons

Carvalho¹,

Родин²,

Neto³

2014

EPL

151

View full text Add to dashboard Cite

-Edge-induced gap states in finite phosphorene layers are examined using analytical models and density functional theory. The nature of such gap states depends on the direction of the cut. Armchair nanoribbons are insulating, whereas nanoribbons cut in the perpendicular direction (with zigzag and cliff-type edges) are metallic, unless they undergo a reconstruction or distortion with cell doubling, which opens a gap. All stable nanoribbons with unsaturated edges have gap states that can be removed by hydrogen passivation. Armchair nanoribbon edge states decay exponentially with the distance to the edge and can be described by a nearly-free electron model.

show abstract

Edge effects on the electronic properties of phosphorene nanoribbons

Cited by 176 publications

References 37 publications

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

Spin density waves predicted in zigzag puckered phosphorene, arsenene and antimonene nanoribbons

Boundary conditions for phosphorene nanoribbons in the continuum approach

Phosphorene nanoribbons

Contact Info

Product

Resources

About