Identification and synthesis of 2D topological insulators is particularly elusive. According to previousab initiopredictions InBi (Indium Bismide) a material exhibiting properties which are combined with band gap suitable for practical applications. We employab initiomolecular dynamics (AIMD) simulations assess the thermal stability as well mechanical such elastic modulus stress-strain curves InBi. The obtained new knowledge adds further characteristics appealing feasibility its potential...

An atomic resolution image of an intercalated structure at a graphene/SiC interface along the growth direction which is determined as buckled GaN monolayer immediate with underlying SiC substrate and ultrathin Ga 2 O 3 on top.

The self-induced formation of core–shell InAlN nanorods (NRs) is addressed at the mesoscopic scale by density functional theory (DFT)-resulting parameters to develop phase field modeling (PFM). Accounting for structural, bonding, and electronic features immiscible semiconductor systems nanometer scale, we advance DFT-based procedures computation necessary PFM simulation runs, namely, interfacial energies diffusion coefficients. developed DFT conform experimental NRs' concerning...

Two-dimensional (2D) binary XBi compounds, where X belongs to group III elements (B, Al, Ga, and In), in a buckled honeycomb structure may originate sizable gap Z2 topological insulators (TIs). These are characterized by exhibiting single band inversion at the Γ point as well nontrivial edge states their corresponding nanoribbons. By using first-principles calculations, we demonstrate that hydrogenation of layers leads distinct stable crystal structures, which can preserve insulating...

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

Metal organic chemical vapor deposition (MOCVD) of group III nitrides on graphene heterostructures offers new opportunities for the development flexible optoelectronic devices and stabilization conceptually-new two-dimensional materials. However, MOCVD is regulated by an intricate interplay gas-phase surface reactions that are beyond resolution experimental techniques. We use density-functional ab initio molecular dynamics (AIMD) with van der Waals corrections to identify atomistic pathways...

Schematic illustration of precursors and reaction products simulated MOCVD Trimethyl-Indium on graphene.

By addressing precursor prevalence and energetics using the DFT-based synthetic growth concept (SGC), formation mechanism of self-induced InAlN core-shell nanorods (NRs) synthesized by reactive magnetron sputter epitaxy (MSE) is explored. The characteristics In- Al-containing species are evaluated considering thermal conditions at a typical NR temperature around 700 °C. cohesive dissociation energies In-containing precursors consistently lower than those their counterparts, indicating that...

Realization of semiconductor materials at the two-dimensional (2D) limit can elicit exceptional and diversified performance exercising transformative influence on modern technology. We report experimental evidence for formation conceptually new 2D indium oxide (InO) its material characteristics. The InO was harvested through targeted intercalation (In) atoms deposition kinetics graphene/SiC interface using a robust metal organic chemical vapor (MOCVD) process. A distinct structural...

The DFT-based approaches LDA-1/2, mBJ, and HSE06 are valuable tools for investigating the electronic optical properties of core–shell InAlN nanorods. They can approximate state-of-the-art methods GW BSE with much lower computational cost.

Corannulene has been a useful prototype for studying C-based nanostructures as well surface chemistry and reactivity of sp(2)-hybridized carbon-based materials. We have investigated fluorination hydrogenation corannulene carrying out density functional theory calculations. In general, the is energetically more favorable than corannulene. The substitution peripheral H atoms in molecule by F leads to larger cohesive energy gain when (or H) are bonded hub carbon bridge sites this molecule. As...

The possibility for kinetic stabilization of prospective 2D AlN was explored by rationalizing MOCVD processes on epitaxial graphene.

Appearance of luminescent centers with narrow spectral emission at room temperature in nanometer thin AlN is reported.

The atomic structures of 2D InO and In 2 O 3 through first-principles calculations, that can support experimental verifications, are reported.

Density functional theory (DFT) calculations were performed in order to investigate the stability and electronic structure of graphene-gold interfaces. Two configurations studied: a gold cluster interacting with graphene different polycyclic aromatic hydrocarbon (PAH) molecules, namely, C${}_{6}$H${}_{6}$ (benzene), C${}_{24}$H${}_{12}$ (coronene), C${}_{54}$H${}_{18}$ (circumcoronene) adsorbed on an Au(111) surface. Nonlocal interactions accounted for by using semiempirical DFT-D2 method...

All known materials wear under extended mechanical contacting. Superlubricity may present solutions, but is an expressed mystery in C-based materials. We report negative of carbon nitride films; a wear-less condition with mechanically induced material inflation at the nanoscale and friction coefficient approaching ultralow values (0.06). as C–N bond breaking for reduced coupling between graphitic-like sheets eventual N2 desorption. The transforming surface layer acts solid lubricant, whereas...

Carbon nanowires made of long linear atomic chains have attracted considerable interest due to their potential applications in nanoelectronics. We report a theoretical characterization assemblies with good prospects for chemical synthesis two coronene molecules (graphene-like pieces) bridged by carbon distinct sizes and parities. Our calculations are performed within all-electron density functional theory. examine the effects conformations (syn anti) terminal anchor pieces, representing...

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 (H3C)3X members, i.e., trimethylboron (TMB), trimethylaluminum (TMA), trimethylgallium (TMG), trimethylindium (TMI), are currently well-studied. The remaining twelve proposed here open up a two-dimensional array new possibilities for precursors in...

We have investigated gas-phase reactions driven by silane (SiH4), which is the dopant precursor in metalorganic chemical vapor deposition (MOCVD) of aluminum nitride (AlN) doped silicon, with prime focus on determination associated energy barriers. Our theoretical strategy based combining density-functional methods minimum path calculations. The outcome these calculations suggestive for kinetically plausible and chemically stable reaction species Al–Si bonding such as (CH3)2AlSiH3 N–Si...

Semiconductors assembled upon nanotemplates consisting of metal-encapsulating Si cage clusters (M@Sin) have been proposed as prospective materials for nanodevices. To make an accurate and systematic prediction the optical properties such M@Sin clusters, which represent a new type metal–silicon hybrid material components in nanoelectronics, we performed first-principles calculations electronic quasiparticle band gaps variety M@Si12 (M = Ti, Cr, Zr, Mo, Ru, Pd, Hf, Os) M@Si16 Hf) clusters. At...

First-principles calculations are employed to investigate structural, electronic and topological insulating properties of XBi (X = B, Al, Ga, In) monolayers upon halogenation. It is known that Y-XBi In, Tl; Y F, Cl, Br, I) can originate inversion-asymmetric insulators with large bulk band gaps. Our results suggest Al; may also result in nontrivial phases. Despite the lower atomic number B spin-orbit coupling opens a gap about 400 meV Al), exhibiting an unusual behavior for practical...