Role of Na dopants on conductivity of cubic Na3PS4

Congratulations to Zhuoying on her first paper in Chemistry of Materials title “Role of Na+ Interstitials and Dopants in Enhancing the Na+ Conductivity of the Cubic Na3PS4 Superionic Conductor”. In this work, we studied the effect of Na+ interstitials on the stability and ionic conductivity in the highly promising cubic Na3PS4 superionic conductor. We find that dopants significantly enhance the Na+ ionic conductivity and predict that Sn4+ doping may yield higher conductivities than previously achieved. The other authors are Iek-Heng Chu and Zhi Deng.

Elastic properties of alkali superionic conductors


Zhi Deng, Zhenbin Wang and Iek-Heng Chu have just published their paper on “Elastic Properties of Alkali Superionic Conductor Electrolytes from First Principles Calculations” in the Journal of the Electrochemical Society. This work examines the elastic properties of ceramic alkali superionic conductor that are of interest in enabling safer, more energy dense all-solid-state batteries. Elastic properties have a critical influence on the fabrication, operation, and design of a battery.

Design principles for solid-state lithium superionic conductors

Prof Ong is a co-author on a new paper on “Design principles for solid-state lithium superionic conductors” just been published in Nature Materials! This work reveal a fundamental relationship between anion packing and ionic transport in fast Li-conducting materials and expose the desirable structural attributes of good Li-ion conductors, and provide important insight towards the understanding of ionic transport in Li-ion conductors.

Rational optimization of Li3OCl/Br antiperovskite superionic conductors

Zhi Deng has just published his first paper titled “Rational Composition Optimization of the Lithium-Rich Li3OCl1–xBrx Anti-Perovskite Superionic Conductors” in Chemistry of Materials! In this work, we present a rational composition optimization strategy for maximizing the Li+ conductivity in the lithium-rich anti-perovskites (LRAPs) guided by a combination of first-principles calculations and percolation theory. We predict that the Li3OCl0.75Br0.25 to have a higher Li+ conductivity than Li3OCl0.5Br0.5, the highest conductivity LRAP identified experimentally thus far. These results highlight that there is scope for further enhancing the conductivity in the LRAP chemistry. The general approach developed can potentially be extended to other ion-conducting systems, such as the structurally similar perovskite oxygen-ion conductors of interest in solid-oxide fuel cells as well as other superionic conductors.

We are hiring!

We are seeking to fill one postdoc position. Successful candidate will have the opportunity to lead exciting projects that integrate advanced first principles methods, information technology and experiments (through external collaborations) to develop novel materials in energy storage and solid-state lighting. Interested candidates should send their resume and a list of three references to Dr. Ong.