Beyond graphene: Clean, hydrogenated and halogenated silicene, germanene, stanene, and plumbene

Bechstedt, F.; Gori, Paola; Pulci, Olivia

doi:10.1016/j.progsurf.2021.100615

Cited by 55 publications

(51 citation statements)

References 335 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Finally, the bands of the twisted case (right panel) show a linear dispersion even for k-points very near to the Dirac point, with a central gap at K of 7.3 meV and two lateral gaps (at two k-points very close to K) of 0.4 meV. For the three quadrilayers, the Fermi velocity v F has been estimated, and the effective carrier mass m * calculated from the energy gap E g through Equation [14]:…”

Section: Electronic Propertiesmentioning

confidence: 99%

“…The exfoliation of graphene, a single layer of graphite sheet in 2004 and the successive Nobel Prize in Physics to Geim and Novoselov (2010), mark the birth of the 2D materials (2DM) age [1][2][3][4]. Since then, a multitude of one or few layers atomic thick materials, with different mechanical, electronic, magnetic, and optical properties is under focus, being interesting both at a fundamental and applicative point of view [5][6][7][8][9][10][11][12][13] Beyond the study of 2DM monolayers [14], a very exciting development in the field is the possibility to stack them, like the bricks of an atomic-scale Lego play, in artificial Van der Waals heterostructures (vdW HTs), with strong covalent bonds within the atomic layers and weak vdW interaction among them, whose resulting properties can be, in principle, controlled, tuned, and manipulated on demand [15,16]. In this context, vdW HTs composed of graphene and other 2DM are largely investigated.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties

et al. 2022

Self Cite

View full text Add to dashboard Cite

In this work, we study the structural and electronic properties of boron nitride bilayers sandwiched between graphene sheets. Different stacking, twist angles, doping, as well as an applied external gate voltage, are reported to induce important changes in the electronic band structure near the Fermi level. Small electronic lateral gaps of the order of few meV can appear near the Dirac points K. We further discuss how the bandstructures change applying a perpendicular external electric field, showing how its application lifts the degeneracy of the Dirac cones and, in the twisted case, moves their crossing points away from the Fermi energy. Then, we consider the possibility of co-doping, in an asymmetric way, the two external graphene layers. This is a situation that could be realized in heterostructures deposited on a substrate. We show that the co-doping acts as an effective external electric field, breaking the Dirac cones degeneracy. Finally, our work demonstrates how, by playing with field strength and p-n co-doping, it is possible to tune the small lateral gaps, pointing towards a possible application of C/BN sandwich structures as nano-optical terahertz devices.

show abstract

Section: Electronic Propertiesmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties

et al. 2022

Self Cite

View full text Add to dashboard Cite

show abstract

“…[3] Recently, other cousins of graphene, for example, silicene, germanene, stanene, and plumbene have been fabricated. [4] 2D silicon was first reported back in 1994 by first-principles calculations and was successfully synthesized on Ag (111), Ir (111), and ZrB 2 [5] in 2012. It has a non-planner structure with corrugation of 0.45 Å as Si atoms prefer to adopt sp 2 -sp 3 hybridization rather than sp 2 only as in graphene.…”

Section: Introductionmentioning

confidence: 99%

Geometric, spintronic, and opto‐electronic properties of 3d transition metals doped silicene: An ab initio study

Kalwar

Fangzong

Saeed

et al. 2022

J Chinese Chemical Soc

View full text Add to dashboard Cite

This study shows density functional theory (DFT) investigations that 3d transition metals (TM) doping in silicene can greatly alter the geometric, spintronic, and optoelectronic properties of the pristine silicene (p‐Si) layer. Significant Bader charge transfer from 3d TM atoms to surrounding Si atoms ensures the tight bonding between dopant and substrate; hence, all the 3d transition metal‐doped silicene (3d TM‐Si) systems are said geometrically strong and stable. Sc‐ and Ti‐doped systems show the lowest formation energies of −84.72 and −84.21 eV, respectively, while Zn‐Si bears the highest (−70.89 eV). 3d TMs from V to Co doping induces magnetic moment (MM) in the silicene layer which mainly comes from d‐orbitals of 3d TM atoms and partly from p‐orbitals of Si atoms, meanwhile Mn‐Si has MM as high as 3.0 μB. Among 3d TM‐Si systems studied, Cr‐Si and Mn‐Si systems became half metals, Ti‐Si became indirect semiconductor, whereas rest others convert into metals. Sc and V doping is found to be p‐type doping as the Fermi level shifts into the valence band. Moreover, multiple and broader peaks in the absorption coefficient plot indicate the significant photoabsorption of 3d TM‐Si systems. The present study of electronic, magnetic, and optical properties of 3d TM‐Si systems extend a helpful proposal for further experimental work to fabricate silicene‐based single‐spin electron source and other nano‐electronic devices.

show abstract

“…The close-packed structure of elemental metals, originating from the non-directional metallic bonding, is expected to be hardly compatible with 2D materials. However, many theoretical works predicted the existence of stable free-standing single-layer 2D metals (see 3,4 and references therein). This is the case with lead, for which a buckled honeycomb structure with a potential topological character has been foreseen by Density Functional Theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

Two-dimensional metal structures revealed by evolutionary computations: Pb/Al13Co4(100) as a case study

Brix

Gaudry

2021

Journal of Vacuum Science &Amp; Technology A

View full text Add to dashboard Cite

We have combined extensive Density Functional Theory calculations with an evolutionary algorithm to investigate possible structural models for two-dimensional (2D) Pb films supported on the Al 13 Co 4 (100) quasicrystal approximant surface. The minimization of the total energy with the constraint of maximizing the atomic density in the layer leads to 2D atomic arrangement with pentagonal motifs, reflecting the symmetry of the substrate. Our findings show that the 2D structure can be interpreted as a stable structure, with 16 Pb atoms per surface cell in the film, in accordance with the measured coverage. This conclusion is also supported by the reasonable agreement between the experimental STM images and those simulated using this structural model. Alternatively, a metastable 2D film made of 15 Pb atoms fits with the experimental observations. This study opens a route towards the prediction of supported complex 2D films.This paper is dedicated to the memory of Pat Thiel, who has been a guide for so many of us

show abstract

Beyond graphene: Clean, hydrogenated and halogenated silicene, germanene, stanene, and plumbene

Cited by 55 publications

References 335 publications

Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties

Ab Initio Study of Graphene/hBN Van der Waals Heterostructures: Effect of Electric Field, Twist Angles and p-n Doping on the Electronic Properties

Geometric, spintronic, and opto‐electronic properties of 3d transition metals doped silicene: An ab initio study

Two-dimensional metal structures revealed by evolutionary computations: Pb/Al13Co4(100) as a case study

Contact Info

Product

Resources

About