[Tu-P] Wide-bandgap semiconductors and devices

[Tu-P-32] Theoretical Modelling of the Optical Response of WO3 to Hydrogen Gas

〇Karen Fidanyan¹, Alexey Yanilkin¹ (1. Dukhov Automatics Research Institute (VNIIA) (Russia))

We use ab initio methods to explain the mechanism of the gasochromic coloration of WO₃. We show that both protons and oxygen vacancies play a significant role in the gasochromic response, and then we extend the previously proposed kinetic model to simulate the response of the Pd-WO₃ gas sensor to changes in the composition of atmosphere.