Abstract GaAs, as an excellent semiconductor material, have a wide range of applications. Numerous studies focus on the preparation yet they often overlook critical aspect thin film growth under conditions temperature non-uniformity. Investigating this factor is essential for understanding process comprehensively. Consequently, study utilizes molecular dynamics technique to simulate GaAs in non-uniform environments. The variations are categorized into three types: continual increase, central...

Heteroepitaxial growth of aluminum nitride (AIN) has been explored by experiments, but the corresponding mechanism is still unrevealed. Here, we use molecular dynamics simulations to study effects temperature and N : Al flux ratio on deposited AlN. When increases from 1000 K 2000 with an 2.0, rate AlN film decreases. The crystallinity distinctly improved as 1800 it becomes saturated between K. at increase in 0.8 2.4, this degraded a little 2.8. In addition, stoichiometry closely related...

The nonlinear optical responses of carbon nanohoop derivatives increase significantly with the increasing number and length π-bridges.

In this work, we investigated the deposition of AlN film on GaN substrate by using molecular dynamics (MD) simulations. The effects surface, growth temperature, and injected N: Al flux ratio were simulated studied. Consequently, deposited (0001) Ga-terminated surface achieves better morphology crystallinity than that (000-1) N-terminated due to different diffusion ability N adatoms two surfaces. Furthermore, with increase improved owing enhanced mobility adatoms. At optimised 1,...

We combine ultrafast transient absorption (TA) spectroscopy and nonadiabatic quantum dynamics simulations to describe the real-time unfold of vibronic effects on photoabsorption TiO2 anatase sensitized with (perylen-9-yl)carboxylate dye (Pe-COOH/TiO2). The excited state is mapped in time frequency by broadband while atomistic used simulate self-consistent effects. TA map shows lifetime electronic population generated S1 rise D0–D1 cation. theoretical analysis reveals that electron transfer...

Lipophilic dyes such as laurdan and prodan are widely used in membrane biology due to a strong bathochromic shift emission that reports the structural parameters of area per molecule. Disentangling factors which control spectral is complicated by stabilization charge-transfer-like excitation dye polar environments. Predicting therefore requires modeling both relaxation environment corresponding evolution excited state. Here, an approach presented (i) local sampled classical molecular...

Transferable, low-stress gallium nitride grown on graphene for flexible lighting or display applications may enable next-generation optoelectronic devices. However, the growth of is challenging. In this study, adsorptions initial nucleation process were investigated using first-principles calculations based density functional theory. The adsorption energies and role in-plane strains calculated different possible configurations adatoms surfaces vacancy defect doped graphene. Compared with...

Based on atom-bond electronegativity equalization method fused into molecular mechanics (ABEEM/MM), the intermolecular potential for transition metal ion Fe 2+ , Co and Ni cations in water has been derived. Parameters effective interaction between a cation molecule were determined by reproducing ab initio results. Many structural dynamic properties of (aq.), (aq.) studied using these parameters. Strong influences twofold charged structures hydration shells some other aqueous ionic solutions...

Large-scale molecular dynamics vapour deposition simulations have been performed to study the homoepitaxial growth of AlN films on non-polar (11-20) surfaces. The effect temperature and injected N: Al flux ratio crystallinity surface morphology deposited film are investigated. We find that as increases from 1000 K 3000 at N:Al 2.0, both reach optimum K. Increasing makes adatoms more mobile move their ideal lattice sites. Thus, amorphousness defects can be effectively reduced good could...

Undesired residual strain always exists in the epitaxial film inevitably as a result of lattice mismatch and thermal expansion between substrate film. The affects crystalline quality well optical electrical properties LED In this paper, we report on effects emission III-nitrides based LEDs grown various substrates. As results, band-gap energy shows blue shift with increasing compressive increases tensile results decrease energy. A linear relation III-nitride biaxial is observed. addition,...

In this work, using the self-consistent charge density functional tight-binding (SCC-DFTB) approach, we explored effects of Stone-Wales (SW) defects on structure and electronic properties perfect SWSiNTs, including zigzag (n1,0) (8≤n1≤16), armchair (n2,n2) (5≤n2≤10), chiral (2n3,n3) (3≤n3≤8). SW cause structural deformation at defect. The presence SW-Ⅱ type makes nanotubes more stable. introduction SW-Ⅰ transforms SiNTs from semiconductor into semi-metallic properties. For with small index,...

Ultrathin silver films with low loss in the visible and near-infrared spectrum range have been widely used fields of metamaterials optoelectronics. In this study, Al-doped were prepared by magnetron sputtering method characterized surface morphology, electrical conductivity, light transmittance analyses. Molecular dynamics simulations first-principles density functional theory calculations applied to study morphologies migration pathway for formation mechanisms films. The results indicate...

Currently, most gallium nitride based light emitting diodes (LEDs) are fabricated with polar c-plane [0001] direction. This orientation of has a large polarization electric field. Therefore, the device performance is adversely affected by strain induced piezoelectric polarization. The affects crystalline quality as well optical and electrical properties LED epitaxial film. In this paper, we report on effects strains non-polar semi-polar nitrides means first principle calculation. As results,...