|About this Abstract
||2016 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization: From 2D to Bulk Materials
||Computational Discovery of Novel Single-Layer Group-IV Oxides with an Evolutionary Algorithm
||Rohit Ramanathan, Benjamin Revard, Arunima Singh, Richard Hennig
|On-Site Speaker (Planned)
Single-layer materials represent a new materials class with potentially transformative properties for applications in nanoelectronics and solar energy harvesting. With the goal to discover novel 2D materials with unusual structures and properties, we have applied our grand canonical genetic algorithm for structure prediction (GASP) code to search for single-layer group-IV oxide materials. Coupling the evolutionary algorithm to first principles total energy methods, we have uncovered several novel low energy structures in this materials family. We computationally characterize the dynamic stability and electronic structure of these new low-energy 2D materials to determine their potential usefulness for electronics or energy applications and will report the findings.
||Planned: A print-only volume