2026-04-14T18:17:52Zhttps://uvadoc.uva.es/oai/request

oai:uvadoc.uva.es:10324/511372022-01-05T12:33:59Zcom_10324_1148com_10324_931com_10324_894com_10324_28025com_10324_954col_10324_1270col_10324_28026

00925njm 22002777a 4500 dc Santos Tejido, Iván author Caballo Zulueta, Ana author Aboy Cebrián, María author Marqués Cuesta, Luis Alberto author López Martín, Pedro author Pelaz Montes, María Lourdes author 2022 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. Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 2022, vol. 512, p. 54-59 0168-583X https://uvadoc.uva.es/handle/10324/51137 10.1016/j.nimb.2021.12.002 54 59 Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms 512 Extending defect models for Si processing: The role of energy barriers for defect transformation, entropy and coalescence mechanism