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D I S S E R T A T I O N
Impact of Charge Transitions at Atomic Defect Sites on
Electronic Device Performance
ausgeführt zum Zwecke der Erlangung des akademischen Grades
Doktor der technischen Wissenschaften
eingereicht an der Technischen Universität Wien
Fakultät für Elektrotechnik und Informationstechnik
von
Dipl.-Ing. Christoph Wilhelmer, BSc
Matrikelnummer: 01326677
unter der Betreuung von
Univ.Prof. Dipl.-Ing. Dr.techn. Tibor Grasser
Wien, im Oktober 2024
Contents
1.1.1 Hydrogen-related defects in amorphous silicon dioxide (\(a\)-SiO2)
1.1.2 Intrinsic charge trapping sites in amorphous silicon nitride (\(a\)-Si\(_3\)N\(_4\):H)
1.1.3 Vacancies in corundum aluminum oxide (\(\alpha \)-Al\(_2\)O\(_3\))
2.1.2 Charge transition at a defect site
2.1.4 Non-radiative multi-phonon transitions
3.1 Density functional theory (DFT)
3.1.3 Exchange-correlation functionals
3.2.1 Newton’s equation of motion
3.2.2 Controlling the temperature
4 Charge Trapping in Field Effect Transistors
4.1 Defects in amorphous silicon dioxide (\(a\)-SiO2)
4.1.1 SiO\(_2\) structure creation
4.1.6 Transitions without charge transfer
4.1.8 Non-radiative multi-phonon transitions
4.2 Charge trapping in monolayer tungsten diselenide (1L-WSe\(_2\))
5.1 Structural defects – over- and undercoordinated atoms in \(a\)-Si\(_3\)N\(_4\)
5.1.1 Structure creation of amorphous silicon nitride
5.1.2 Electronic structure of intrinsic defects
5.1.4 NMP characterization of intrinsic defect sites
5.2 Polarons in the amorphous hydrogenated silicon nitride \(a\)-Si\(_3\)N\(_4\):H
5.2.1 Structure creation of \(a\)-Si\(_3\)N\(_4\):H
5.2.2 Electronic structure of \(a\)-Si\(_3\)N\(_4\):H
5.2.3 Charge transition levels of polarons
6 Optical Properties of Vacancies in Corundum (\(\alpha \)-Al\(_2\)O\(_3\))
6.2.1 Configuration coordinate diagrams
7 Summary, Conclusions and Outlook
7.3 Outlook and future investigations
A Limitations of the 1D configuration coordinate diagram
B Crossing points of PECs from relaxation energies