Strain-induced bandgap engineering in 2D ψ-graphene materials: a first-principles study

• Kamal Kumar,
• Nora H. de Leeuw,
• Jost Adam and
• Abhishek Kumar Mishra

Beilstein J. Nanotechnol. 2024, 15, 1440–1452, doi:10.3762/bjnano.15.116

• atoms arranged in 5,6,7-membered rings. The half and fully hydrogenated (hydrogen-functionalized) forms of ψ-graphene are called ψ-graphone and ψ-graphane. Like ψ-graphene, ψ-graphone has a zero bandgap, but ψ-graphane is a wide-bandgap semiconductor. In this study, we have applied in-plane and out-of

• geometrical structures of graphene obtained from its half and full hydrogenation are called, respectively, graphone [6] and graphane [7]. Zhao et al. have reported the successful synthesis of graphone on a Ni(111) surface [8]. Their X-ray photoelectron diffraction (XPD), temperature programmed desorption (TPD

• ), and density functional theory (DFT) study suggests that the hydrogenation of graphene with atomic hydrogen leads to the formation of graphone [8]. The full hydrogenation of graphene (graphane) was experimentally obtained by Elias et al., and their TEM and Raman spectroscopy results evidence the

Disorder in H⁺-irradiated HOPG: effect of impinging energy and dose on Raman D-band splitting and surface topography

• Lisandro Venosta,
• Noelia Bajales,
• Sergio Suárez and
• Paula G. Bercoff

Beilstein J. Nanotechnol. 2018, 9, 2708–2717, doi:10.3762/bjnano.9.253

• well as graphane, a new sp3-hybridized material, based on graphene chemically modified by a hydrogenation process that leads to C–H bond terminations [17][18]. Visible Raman characterization of hydrogenated graphene reveals the rising of a D band that is remarkably sharper [17][18] than that expected

The electrical conductivity of CNT/graphene composites: a new method for accelerating transmission function calculations

• Olga E. Glukhova and
• Dmitriy S. Shmygin

Beilstein J. Nanotechnol. 2018, 9, 1254–1262, doi:10.3762/bjnano.9.117

• thousands of atoms. The verification of the proposed method is carried out by exemplarily calculating the electrical characteristics of graphene and graphane films. For the first time, we calculated the transmission function and electrical conductance of pillared graphene, composite film of carbon nanotubes

• carbon materials, namely graphene, graphane and a graphene–carbon nanotube hybrid composite. Computational Details In order to calculate the electrical conductance we use the Green–Keldysh functions and the Landauer–Büttiker formalism [8]. The calculation of energy and band structure is carried out by

• example of graphane. Figure 4 present the results of the study of a graphane fragment using the proposed method. The number of points for accurate calculation is 720, for the rough approximation it is 24. The calculation times for the transmission function (for parallel calculation using eight processes

Group-13 and group-15 doping of germanane

• Nicholas D. Cultrara,
• Maxx Q. Arguilla,
• Shishi Jiang,
• Chuanchuan Sun,
• Michael R. Scudder,
• R. Dominic Ross and
• Joshua E. Goldberger

Beilstein J. Nanotechnol. 2017, 8, 1642–1648, doi:10.3762/bjnano.8.164

• -terminated graphane analogue of germanium has generated interest as a potential 2D electronic material. However, the incorporation and retention of extrinsic dopant atoms in the lattice, to tune the electronic properties, remains a significant challenge. Here, we show that the group-13 element Ga and the

• four days in ambient atmosphere. Overall, this work demonstrates that extrinsic doping with Ga is a viable pathway towards accessing stable electronic behavior in graphane analogues of germanium. Keywords: doping; electronic behavior; germanane; two-dimensional materials; Introduction Since the

• discovery of graphene [1], the quest to discover and measure novel two dimensional and layered materials has led to the investigation of group-14 and group-15 allotropes of graphene and graphane [1][2][3][4][5][6][7][8][9][10][11][12][13][14], transition-metal dichalcogenides [15][16][17][18][19], and

Two-dimensional silicon and carbon monochalcogenides with the structure of phosphorene

• Dario Rocca,
• Ali Abboud,
• Ganapathy Vaitheeswaran and
• Sébastien Lebègue

Beilstein J. Nanotechnol. 2017, 8, 1338–1344, doi:10.3762/bjnano.8.135

• compounds is now well established. For instance borophene and graphane were predicted theoretically [23][24] before being obtained experimentally [25][26]. In the same way, planar tetracoordinate carbon was predicted computationally and then realized experimentally [27]. In this paper, by employing ab

Core level binding energies of functionalized and defective graphene

• Toma Susi,
• Markus Kaukonen,
• Paula Havu,
• Mathias P. Ljungberg,
• Paola Ayala and
• Esko I. Kauppinen

Beilstein J. Nanotechnol. 2014, 5, 121–132, doi:10.3762/bjnano.5.12

• large unit cells to avoid computational artifacts. In select cases, we compared the results to all-electron calculations using an ab initio molecular simulations (FHI-aims) code. We calculated the carbon and oxygen 1s core level binding energies for oxygen and hydrogen functionalities such as graphane

• calculations with the FHI-aims code [13] to ensure that the projector-augmented waves in GPAW described the core levels of these systems accurately. In addition to pristine graphene, we studied hydrogen (-H), dihydrogen (2 –H), graphane-like dihydrogen (2 –Hopp, i.e., two neighboring H adatoms on opposite

Pure hydrogen low-temperature plasma exposure of HOPG and graphene: Graphane formation?

• Baran Eren,
• Dorothée Hug,
• Laurent Marot,
• Rémy Pawlak,
• Marcin Kisiel,
• Roland Steiner,
• Dominik M. Zumbühl and
• Ernst Meyer

Beilstein J. Nanotechnol. 2012, 3, 852–859, doi:10.3762/bjnano.3.96

• transformation requires annealing at over 1000 °C. Keywords: graphane; HOPG; hydrogenation; plasma; Introduction Being an sp2-hybridized single layer of carbon atoms arranged in a densely packed honeycomb lattice with true atomic thickness (Figure 1a), graphene possesses unusual electronic and mechanical

• properties [1][2]. A new perspective is the chemical modification of graphene, especially the incisive idea of attaching atomic hydrogen to both sides of the graphene lattice to produce graphane (Figure 1b): an sp3-hybridized insulating derivative of graphene [3][4][5][6]. Graphane offers a brand new

• playground for physicists and engineers, particularly as a prospect for two-dimensional electronic applications. Nanowire [7] or transistor concepts consisting of only graphene and graphane could be realized. Another possible application is based on its characteristics in terms of hydrogen storage. It has a