TY - JOUR
T1 - Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces
AU - Psofogiannakis, George
AU - Van Duin, Adri C.T.
N1 - Funding Information:
We acknowledge funding from AFOSR grant FA9550-11-1-0158 .
Publisher Copyright:
© 2015 Elsevier B.V. All rights reserved.
PY - 2016/4
Y1 - 2016/4
N2 - A new reactive force field was developed for use in molecular dynamics simulations of chemical systems composed of silicon (Si), germanium (Ge), and hydrogen (H) with the ReaxFF code. The development incorporated Ge into the ReaxFF family of reactive potentials by fitting against a diverse training set of DFT data that pertain to Si/Ge/H bonding environments. The predictive capacity of the force field was manifested in molecular dynamics simulations of the H atom bombardment of the (100) surface of c-Si, c-Ge, and c-SiGe crystalline solid slabs in order to simulate the effects of the H-plasma semiconductor cleaning process in the near-surface region. Phenomena related to surface and subsurface H adsorption, H2 generation, and surface etching were described and compared in relation to material composition and the kinetic energy of the impinging atoms.
AB - A new reactive force field was developed for use in molecular dynamics simulations of chemical systems composed of silicon (Si), germanium (Ge), and hydrogen (H) with the ReaxFF code. The development incorporated Ge into the ReaxFF family of reactive potentials by fitting against a diverse training set of DFT data that pertain to Si/Ge/H bonding environments. The predictive capacity of the force field was manifested in molecular dynamics simulations of the H atom bombardment of the (100) surface of c-Si, c-Ge, and c-SiGe crystalline solid slabs in order to simulate the effects of the H-plasma semiconductor cleaning process in the near-surface region. Phenomena related to surface and subsurface H adsorption, H2 generation, and surface etching were described and compared in relation to material composition and the kinetic energy of the impinging atoms.
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U2 - 10.1016/j.susc.2015.08.019
DO - 10.1016/j.susc.2015.08.019
M3 - Article
AN - SCOPUS:84955704760
SN - 0039-6028
VL - 646
SP - 253
EP - 260
JO - Surface Science
JF - Surface Science
ER -