| About this Abstract |
| Meeting |
Materials Science & Technology 2020
|
| Symposium
|
Advanced Materials for Harsh Environments
|
| Presentation Title |
Revealing Temperature Dependence of Electronic Structures and Optical Properties of High-temperature Gas Sensing Perovskites via First-principles Simulation |
| Author(s) |
Jongwoo Park, Ting Jia, Wissam A. Saidi, Benjamin Chorpening, Yuhua Duan |
| On-Site Speaker (Planned) |
Jongwoo Park |
| Abstract Scope |
Optical-based sensing platforms that typically employ metal oxides and perovskites as sensors are attractive for a variety of gas sensing applications due to their inherent advantages. Optical-based sensors, however, should retain the robust sensing performance in harsh environments such as high temperature in practical end applications. To this end, elucidating the temperature dependence of functional properties of sensors is important. Herein, the electronic structures and optical properties are calculated via first-principles simulations for pristine and oxygen-vacant ABO3-δ perovskites (A = La, Sr, B = Cr, Mn). These are a class of perovskites that may be suitable for a range of gas species. For relevance to the impact of temperature on functional properties, the temperature band gap renormalization is predicted via Allen-Heine-Cardona theory to calculate the contribution from electron-phonon coupling. Our results provide insights into temperature dependent functional properties of ABO3-δ perovskites as high-temperature gas sensing materials. |