RT info:eu-repo/semantics/article
T1 Extending defect models for Si processing: The role of energy barriers for defect transformation, entropy and coalescence mechanism
A1 Santos Tejido, Iván
A1 Caballo Zulueta, Ana
A1 Aboy Cebrián, María
A1 Marqués Cuesta, Luis Alberto
A1 López Martín, Pedro
A1 Pelaz Montes, María Lourdes
K1 Silicon processing
K1 Si self-interstitial clusters
K1 Atomistic simulations
K1 Ostwald ripening
K1 22 Física
AB Emergent alternative Si processes and devices have promoted applications outside the usual processing temperature window and the failure of traditional defect kinetics models. These models are based on Ostwald ripening mechanisms, assume pre-established defect configurations and neglect entropic contributions. We performed molecular dynamics simulations of self-interstitial clustering in Si with no assumptions on preferential defect configurations. Relevant identified defects were characterized by their formation enthalpy and vibrational entropy calculated from their local vibrational modes. Our calculations show that entropic terms are key to understand defect kinetics at high temperature. We also show that for each cluster size, defect configurations may appear in different crystallographic orientations and transformations among these configurations are often hampered by energy barriers. This induces the presence of non-expected small-size defect cluster configurations that could be associated to optical signals in low temperature processes. At high temperatures, defect dynamics entails mobility and ripening through a coalescence mechanism.
PB Elsevier
SN 0168-583X
YR 2022
FD 2022
LK https://uvadoc.uva.es/handle/10324/51137
UL https://uvadoc.uva.es/handle/10324/51137
LA eng
NO Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2022, vol. 512, p. 54-59
NO Producción Científica
DS UVaDOC
RD 27-nov-2024