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About this Abstract
Meeting	2024 TMS Annual Meeting & Exhibition
Symposium	Computational Discovery and Design of Materials
Presentation Title	Point Defect Engineering to Tune the Optical Absorption of Tetragonal Yttria-stabilized Zirconia
Author(s)	Shunshun Liu, Ryan Taylor Grimes, Prasanna V. Balachandran
On-Site Speaker (Planned)	Shunshun Liu
Abstract Scope	Tetragonal yttria-stabilized zirconia (T-YSZ) is an important thermal barrier coating material with low thermal conductivity. However, it is also a wide band gap material which makes it transparent to radiative heat. The objective of this work is to investigate the promise of point defect engineering (e.g., substitutions and vacancies) to tune optical absorption spectrum of host T-YSZ. We substituted the host cation sites with different transition metal elements and investigated the changes brought to the optical properties using many-body perturbation theory methods (G0W0 and Bethe-Salpeter Equation). Our results show that 3d transition metal cations with partially filled 3d-orbitals introduce absorption bands in the T-YSZ gap, whose origin can be traced to two mechanisms: (1) independent particle level electron transition from valence band to defect state, (2) formation of excitons that absorb photons even below the modified gap. The outcome of this work sheds new light into radiative properties of T-YSZ.
Proceedings Inclusion?	Planned:
Keywords	Computational Materials Science & Engineering, Ceramics,

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