RT info:eu-repo/semantics/article
T1 Concurrent characterization of surface diffusion and intermixing of Ge on Si: A classical molecular dynamics study
A1 Martín Encinar, Luis
A1 Marqués Cuesta, Luis Alberto
A1 Santos Tejido, Iván
A1 López Martín, Pedro
A1 Pelaz Montes, María Lourdes
K1 Molecular Dynamics
K1 Dinámica molecular
K1 33 Ciencias Tecnológicas
K1 22 Física
AB The surface diffusion and intermixing of Ge ad-atoms over Si (001) 2 ×  1 substrates using classical molecular dynamics (CMD) simulations are characterized here. Several interatomic potentials, parametrizations, and parameter mixing rules are contemplated. A novel simulation scheme is devised to characterize the effective frequency of surface diffusion and intermixing events overcoming the inherent difficulties related to their interdependency in heteroepitaxial systems. The effective energy barriers of these events encompass different atomistic mechanisms weighted by their occurrence probabilities. The overall description of surface diffusion and intermixing based on Stillinger–Weber (SW) potential is in agreement with ab initio calculations and experimental observations, though some atomistic details differ. This study is extended to Si(001) substrates with stressed Ge monolayers grown on top. It is found that Ge ad-atom dynamics is accelerated with respect to the case of the pure Si substrate and that diffusion across dimer rows is mainly mediated by the atomic exchange of the Ge ad-atom with a Ge atom on the surface.
PB Wiley
SN 2513-0390
YR 2023
FD 2023
LK https://uvadoc.uva.es/handle/10324/58974
UL https://uvadoc.uva.es/handle/10324/58974
LA eng
NO Advanced Theory and Simulations, 2023, Volume 6, Issue5, 2200848
NO Producción Científica
DS UVaDOC
RD 22-dic-2024