Electronically induced defect creation at semiconductor/oxide interface revealed by time-dependent density functional theory
نویسندگان
چکیده
Carrier induced defect creation at the semiconductor-oxide interface has been known as origin of electronic device degradation for a long time, but how exactly lattice can be damaged by carriers (especially low-energy ones) remains unclear. Here we carry out real-time time-dependent density functional theory simulations on concrete $\mathrm{Si}/\mathrm{Si}{\mathrm{O}}_{2}$ interfaces to study interaction between excited electrons and bonds. We show that normal Si-H bonds are generally resistant due delocalized nature high energy level antibonding states, high-energy barrier break bond. However, if an additional hydrogen atom exists attaching nearby oxygen (forming ``Si-H\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}H-O'' complex), bond will greatly weakened, including reduction breaking, lowering state which favors electron injection. Together with multiple vibrational excitation process, corresponding broken much more easily. Thus propose Si-H\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}\ifmmode\cdot\else\textperiodcentered\fi{}H-O complex center degradation. also explain why such might relatively easy form during annealing process.
منابع مشابه
Time-dependent density functional theory.
Time-dependent density functional theory (TDDFT) can be viewed as an exact reformulation of time-dependent quantum mechanics, where the fundamental variable is no longer the many-body wave function but the density. This time-dependent density is determined by solving an auxiliary set of noninteracting Schrodinger equations, the Kohn-Sham equations. The nontrivial part of the many-body interacti...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2021
ISSN: ['1098-0121', '1550-235X', '1538-4489']
DOI: https://doi.org/10.1103/physrevb.104.115310