Reactive force-field molecular dynamics simulation for the surface reaction of SiH (x = 2–4) species on Si(1 0 0)-(2 × 1):H surfaces in chemical vapor deposition processes

Reactive Force Field Molecular Dynamics Study of the Effects of Gaseous Species on the Composition and Crystallinity of Silicon–Germanium Thin Films

“…Figure shows snapshots of the key reactions by SiH 2 radicals. The ER-type mechanism by XH 3 radicals and the H-capturing mechanisms by X H 2 radicals have also been confirmed in our previous work and other studies such as classical molecular dynamics, TB-QCMD, and experimental methods. ,,,, …”

“…In the collision simulations, SiH 3 and SiH 2 radicals were selected as X H 3 and X H 2 radicals, and their surface events after colliding with the SiH 3 or SiH 2 adsorbed Si(100) surface were classified. The classification for surface events was based on a previous study, although the events corresponding to reflection and physisorption were omitted because they were not observed. The initial position of single gaseous species was set at 10 Å above the adsorbed H atoms to avoid surface interactions, and the in-plane position ( x – y plane) was set randomly.…”

“…ReaxFF is a general bond order-dependent potential describing bond formations and dissociations. We used the parameter set for Si/Ge/H, first developed by Psofogiannakis et al and then modified in our previous study. , In our previous study, the parameter set was modified to fit the bond dissociation energies in gaseous species that play an essential role in representing correct film growth.…”

“…Another approach is to perform all-atom MD simulations using an empirical interatomic potential. ,− The increasing power and popularity of MD simulation arise because the quality of interatomic potentials has become quite suitable for some systems, and computer speeds continue to increase year by year. A relatively new and promising trend in developing simulation methods is the so-called reactive force fields molecular dynamics (ReaxFF MD) by van Duin and coworkers. − This method has been applied to a wide range of materials, including amorphous and crystalline SiO 2 and Al 2 O 3 , yielding excellent agreement with experimental structural parameters, mechanical properties, and infrared spectra of bulk silica. − The ReaxFF MD enables us to understand the growth mechanism by repeatedly adding gaseous species, including physical dynamics and chemical reactions. − ReaxFF MD, which is not a lattice-based simulation, can also evaluate the film crystallinity with atomic relaxations that are not accessible using basic KMC methods. The limited accessible simulation time and length represent substantial obstacles in making valuable predictions with this ReaxFF MD approach.…”

Population analysis and the effects of Gaussian basis set quality and quantum mechanical approach: main group through heavy element species

“…For a study on endocannabinoid receptors, a therapeutic target for physiological pain treatment and mood regulation, population analysis was used to help indicate the most probable sites to undergo a nucleophilic attack ( Rangel-Galván et al, 2022 ). Electrostatic partial charges, obtained from population analysis, have been used in the parameterization and the development of force fields, essential to molecular dynamics (MD) simulations ( Bai et al, 2022 ; da Silva et al, 2022 ; Kognole et al, 2022 ; Uene et al, 2022 ).…”