Abstract
The interaction of charge carriers with hydrogen-related defects plays a key role in modern semiconductor applications. Particularly in the field of micro- and nanoelectronics, where silicon together with amorphous gate oxides is still the technology of choice, —H bonds participate in a rich variety of phenomena. For example, the passivating nature of H and its influence on surface reconstruction are fundamentally useful features for modern technologies and emerging research fields alike. However, the dissociation of —H bonds results in electrically active defects and is associated with a number of device reliability issues. In this work we develop a general quantum kinetic formulation to describe the dynamics of bond excitation and breaking. The wealth of experimental and theoretical studies on —H bond breaking induced by energetic carriers enables us to extract the most useful excitation pathways. Based on the open-system density-matrix theory we develop a model that accounts for all relevant system-bath interactions: vibrational relaxation and dipole scattering as well as resonance-induced excitation. In contrast to existing theoretical studies, our model is coupled to a Boltzmann transport equation solver, which is required for the correct consideration of nonequilibrium carrier energy distribution functions occuring in an electronic device. Finally, we apply our framework to model —H bond breakage at the interface and validate our approach against different experimental data sets. The results provide a fundamental understanding of —H dissociation mechanisms and allow for an accurate microscopic description of hot-carrier-induced damage at the device level. Due to the model formulation being free of empirical parameters, the approach can be easily applied to future technologies and materials systems.
12 More- Received 12 April 2021
- Accepted 3 June 2021
DOI:https://doi.org/10.1103/PhysRevApplied.16.014026
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