Correction: Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface.

Correction for 'Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface' by Davide G. Sangiovanni , , 2023, , 829-837, https://doi.org/10.

Discovering atomistic pathways for supply of metal atoms from methyl-based precursors to graphene surface.

Conceptual 2D group III nitrides and oxides (, 2D InN and 2D InO) in heterostructures with graphene have been realized by metal-organic chemical vapor deposition (MOCVD). MOCVD is expected to bring forth the same impact in the advancement of 2D semiconductor materials as in the fabrication of established semiconductor materials and device heterostructures. MOCVD employs metal-organic precursors such as trimethyl-indium, -gallium, and -aluminum, with (strong) metal-carbon bonds.

A perspective on thermal stability and mechanical properties of 2D Indium Bismide frommolecular dynamics.

Identification and synthesis of 2D topological insulators is particularly elusive. According to previouspredictions 2D InBi (Indium Bismide) is a material exhibiting topological properties which are combined with a band gap suitable for practical applications. We employmolecular dynamics (AIMD) simulations to assess the thermal stability as well as the mechanical properties such as elastic modulus and stress-strain curves of 2D InBi.

Indium Nitride at the 2D Limit.

The properties of 2D InN are predicted to substantially differ from the bulk crystal. The predicted appealing properties relate to strong in- and out-of-plane excitons, high electron mobility, efficient strain engineering of their electronic and optical properties, and strong application potential in gas sensing. Until now, the realization of 2D InN remained elusive.

Optical properties of organosilicon compounds containing sigma-electron delocalization by quasiparticle self-consistent GW calculations.

We investigate theoretically the electronic and optical absorption properties of two sub-classes of oligosilanes: (i) Si(CH), Si(CH), and Si(CH) that contain Si dot, ring and cage, respectively, and exhibit typical SiC and SiSi bonds; and (ii) persilastaffanes SiH(CH) and SiH(CH), which contain extended delocalized σ-electrons in SiSi bonds over three-dimensional Si frameworks. Our modeling is performed within the GW approach up to the partially self-consistent GW approximation, which is more adequate for reliably predicting the optical band gaps of materials. We examine how the optical properties of these organosilicon compounds depend on their size, geometric features, and Si/C composition.

Nanoscale phenomena ruling deposition and intercalation of AlN at the graphene/SiC interface.

The possibility for kinetic stabilization of prospective 2D AlN was explored by rationalizing metal organic chemical vapor deposition (MOCVD) processes of AlN on epitaxial graphene. From the wide range of temperatures which can be covered in the same MOCVD reactor, the deposition was performed at the selected temperatures of 700, 900, and 1240 °C. The characterization of the structures by atomic force microscopy, electron microscopy and Raman spectroscopy revealed a broad range of surface nucleation and intercalation phenomena.

Probing the uniformity of hydrogen intercalation in quasi-free-standing epitaxial graphene on SiC by micro-Raman mapping and conductive atomic force microscopy.

In this paper, micro-Raman mapping and conductive atomic force microscopy (C-AFM) were jointly applied to investigate the structural and electrical homogeneity of quasi-free-standing monolayer graphene (QFMLG), obtained by high temperature decomposition of 4H-SiC(0001) followed by hydrogen intercalation at 900 °C. Strain and doping maps, obtained by Raman data, showed the presence of sub-micron patches with reduced hole density correlated to regions with higher compressive strain, probably associated with a locally reduced hydrogen intercalation. Nanoscale resolution electrical maps by C-AFM also revealed the presence of patches with enhanced current injection through the QFMLG/SiC interface, indicating a locally reduced Schottky barrier height (Φ).

Ab initio molecular dynamics of atomic-scale surface reactions: insights into metal organic chemical vapor deposition of AlN on graphene.

Metal organic chemical vapor deposition (MOCVD) of group III nitrides on graphene heterostructures offers new opportunities for the development of flexible optoelectronic devices and for the stabilization of conceptually-new two-dimensional materials. However, the MOCVD of group III nitrides is regulated by an intricate interplay of gas-phase and surface reactions that are beyond the resolution of experimental techniques. We use density-functional ab initio molecular dynamics (AIMD) with van der Waals corrections to identify atomistic pathways and associated electronic mechanisms driving precursor/surface reactions during metal organic vapor phase epitaxy at elevated temperatures of aluminum nitride on graphene, considered here as model case study.

Van der Waals stacks of few-layer h-AlN with graphene: an ab initio study of structural, interaction and electronic properties.

Graphite-like hexagonal AlN (h-AlN) multilayers have been experimentally manifested and theoretically modeled. The development of any functional electronics applications of h-AlN would most certainly require its integration with other layered materials, particularly graphene. Here, by employing vdW-corrected density functional theory calculations, we investigate structure, interaction energy, and electronic properties of van der Waals stacking sequences of few-layer h-AlN with graphene.

Tuning band inversion symmetry of buckled III-Bi sheets by halogenation.

First-principles calculations are employed to investigate structural, electronic and topological insulating properties of XBi (X = B, Al, Ga, and In) monolayers upon halogenation. It is known that Y-XBi (X = Ga, In, Tl; Y = F, Cl, Br, I) can originate inversion-asymmetric topological insulators with large bulk band gaps. Our results suggest that Y-XBi (X = B, Al; Y = F, Cl, Br, I) may also result in nontrivial topological insulating phases.

Spin-orbit-induced gap modification in buckled honeycomb XBi and XBi₃ (X = B, Al, Ga, and In) sheets.

The band structure and stability of XBi and XBi3 (X  =  B, Al, Ga, and In) single sheets are predicted using first-principles calculations. It is demonstrated that the band gap values of these new classes of two-dimensional (2D) materials depend on both the spin-orbit coupling (SOC) and type of group-III elements in these hetero-sheets. Thus, topological properties can be achieved, allowing for viable applications based on coherent spin transport at room temperature.

Feasibility of novel (H3C)nX(SiH3)3-n compounds (X = B, Al, Ga, In): structure, stability, reactivity, and Raman characterization from ab initio calculations.

We employ ab initio calculations to predict the equilibrium structure, stability, reactivity, and Raman scattering properties of sixteen different (H3C)nX(SiH3)3-n compounds (X = B, Al, Ga, In) with n = 0-3. Among this methylsilylmetal family, only the (H3C)3X members, i.e.