Stable single-layer structure of group-V elements

Ersan, Fatih; Aktürk, Ethem; Çiraci, S.

doi:10.1103/physrevb.94.245417

Cited by 121 publications

(119 citation statements)

References 75 publications

(66 reference statements)

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“…The lattice constants of 2D hexagonal lattice of SL h-Bi is 4.38Å with buckling parameter = 1.75Å, a cohesive energy E c = 1.95 eV/atom, and a formation energy relative to 3D Bi crystal of E f = −0.13 eV/atom [21,22]. The electronic structure calculated with PBE+SOC has an indirect band gap of 0.51 eV in Fig.…”

Section: Pristine Sl Bismuthene Phasesmentioning

confidence: 99%

“…Most recently, based on extensive dynamical and thermal stability analysis, stable, free-standing, 2D SL phases of bismuth, namely buckled honeycomb or hexagonal (h-Bi), symmetric washboard (w-Bi), asymmetric washboard (aw-Bi), and square-octagon (so-Bi) structures identified as bismuthene, were unveiled, with aw-Bi being more energetic than w-Bi [21,22]. Once the stability of free-standing bismuthenes has been demonstrated, whether they are topologically trivial remains to be examined.…”

Section: Introductionmentioning

confidence: 99%

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Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

Kadıoğlu¹,

Kilic²,

Demirci³

et al. 2017

Phys. Rev. B

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This paper reveals how the electronic structure, magnetic structure, and topological phase of two-dimensional (2D), single-layer structures of bismuth are modified by point defects. We first showed that a free-standing, single-layer, hexagonal structure of bismuth, named h-bismuthene, exhibits nontrivial band topology. We then investigated interactions between single foreign adatoms and bismuthene structures, which comprise stability, bonding, electronic structure, and magnetic structures. Localized states in diverse locations of the band gap and resonant states in band continua of bismuthene are induced upon the adsorption of different adatoms, which modify electronic and magnetic properties. Specific adatoms result in reconstruction around the adsorption site. Single vacancies and divacancies can form readily in bismuthene structures and remain stable at high temperatures. Through rebondings, Stone-Whales-type defects are constructed by divacancies, which transform into a large hole at high temperature. Like adsorbed adatoms, vacancies induce also localized gap states, which can be eliminated through rebondings in divacancies. We also showed that not only the optical and magnetic properties, but also the topological features of pristine h-bismuthene can be modified by point defects. The modification of the topological features depends on the energies of localized states and also on the strength of coupling between point defects.

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Section: Pristine Sl Bismuthene Phasesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

Kadıoğlu¹,

Kilic²,

Demirci³

et al. 2017

Phys. Rev. B

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show abstract

“…Interestingly, tetragonal allotrope of single layer MX 2 (M=Mo, W; T=S, Se, Te) were proposed to be QSH insulator [18][19][20]. Moreover, it was theoretically proposed that except for single layer puckered and buckled honeycomb lattice structures [22], group V elements, including P, As, Sb and Bi, can form a stable 2D tetragonal allotrope composed of buckled square and octagon rings [23][24][25][26]. Remarkably, 2D tetragonal allotrope of Bi was predicted to be QSH insulator with a sizable band gap about 0.41 eV [25,26].…”

Section: Introductionmentioning

confidence: 99%

Topological node line semimetal state in two-dimensional tetragonal allotrope of Ge and Sn

Wang

Han

et al. 2019

New J. Phys.

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Realizing semimetal states in two-dimensional (2D) materials are of great importance for their future application in novel quantum devices at the nanoscale. Using first-principles calculations based on density functional theory, we propose a new 2D tetragonal allotrope of Ge and Sn, 2D T-Ge and T-Sn, which consists of repeated square and octagon rings. The calculated cohesive energy, ab initio molecular dynamic simulations and phonon dispersions indicate that 2D T-Ge and T-Sn are stable at room temperature and possibly synthesized in the experiments under appropriate growth conditions. In the absence of spin-orbital coupling (SOC), 2D T-Ge and T-Sn are node line semimetals and the nodal loop in 2D T-Ge and T-Sn are protected by the combination of the spatial inversion P and timereversal T symmetries. Remarkably, when SOC is included, 2D T-Ge and T-Sn are still node line semimetals although small gap is opened along the nodal loop, which are identified by nontrivial Z 2 invariant and topological edge states at the sample boundaries. Furthermore, our calculations show that node line semimetal states in 2D T-Ge and T-Sn are robust with the biaxial strains in the range of −3% to 3%. Our results provide a new 2D material platform for realization of 2D topological node line semimetals and innovative applications of topological node line semimetals.

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“…In addition to the predicted stabilities of monolayer w ‐As and b ‐As, theoretical calculations also suggest two other types of 2D arsenene structures (Figure d and e), that is, T‐As (tricycle‐shaped arsenene) and s/o‐As (containing the fused buckled square/octagon rings). The above As‐based monolayers are both semiconductors, whose band gaps are 1.38 and 2.47 eV, respectively, as predicted by the HSE06 hybrid functional.…”

Section: Arsenene Nanostructuresmentioning

confidence: 99%

Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials

Zhao

et al. 2018

WIREs Comput Mol Sci

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Research efforts in the area of two‐dimensional (2D) arsenene‐based materials have been fueled up recently due to similarities in honeycomb atomic structures and differences in physical and chemical properties between arsenene and graphene. The pioneering prediction of monolayered arsenene in 2015 and successful synthesis of multilayered arsenene nanoribbons in 2016 have promoted intensive subsequent studies, especially in the theoretical aspect. Density functional theory computations not only revealed desirable fundamental band gap, structural stability, and high carrier mobility of various arsenene‐based materials but also suggested promising applications in future optoelectronic and thermoelectric devices, as well as in the quantum spin Hall devices via surface functionalization and modulation of interlayer interactions. With an aim to present a comprehensive review on the tunable electronic structures of 2D arsenene‐based materials, our focus is placed on the tailoring routes through surface functionalization to modify the electronic and optoelectronic properties of the arsenenes. An emphasis is also given to recent progress in designing topological states in arsenene monolayers. The challenges and outlooks are also laid out in aspects of experimental fabrication, device performance, and arsenene‐based chemical reactions. This article is categorized under: Structure and Mechanism > Computational Materials Science Electronic Structure Theory > Density Functional Theory

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Stable single-layer structure of group-V elements

Cited by 121 publications

References 75 publications

Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

Modification of electronic structure, magnetic structure, and topological phase of bismuthene by point defects

Topological node line semimetal state in two-dimensional tetragonal allotrope of Ge and Sn

Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials

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