|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Algorithm Development in Materials Science and Engineering
||Transition State Redox during Dynamical Processes in Semiconductors and Insulators
||Guangfu Luo, Thomas F Kuech, Dane Morgan
|On-Site Speaker (Planned)
In the calculation of activation barrier between two equivalent states, it has been widely assumed that the charge state remains fixed throughout the dynamic process. Through density functional theory calculations with the hybrid functional HSE06, we demonstrate that this assumption is generally inaccurate in semiconductors and insulators and that a transition state can exchange electrons with the bulk to lower the activation barrier by up to an eV scale for certain materials. With inclusion of such transition state redox, the activation barrier varies continuously with the Fermi level, in contrast to the step-line feature predicted by the traditional fixed-charge assumption. A straightforward computational approach to include the transition state redox effect is provided and the typical situations where the effect plays a significant role are discussed.
||Planned: Supplemental Proceedings volume