Electron and hole trapping and excitations in polycrystalline oxides: challenge for materials simulations
EMSL Project ID
36400
Abstract
The objectives of this proposal are to investigate the applicability and effectiveness of NWChem-Guess embedding capability for studying the electronic properties and defect mobility in the nanocrystalline metal-oxide materials such as MgO, ZrO2 and HfO2. The main focus will be on the electronic properties of interfaces between nanocrystallites in these materials and how they are affected by processes such as electronic excitation or applied electric fields. Two types of nanocrystalline systems will be considered: polycrystalline films and nanopowders, and the calculations will be carried out in strong collaboration with the experimental work in the group of Dr Wayne Hess at PNNL. These calculations can be used to develop models for desorprtion, resistive switching, dielectric breakdown and radiation damage in nanocrystalline oxide films and for charge dynamics in oxide nanopowders which underpin numerous applications in electronics, catalysis and photonics.
Project Details
Project type
Exploratory Research
Start Date
2009-08-10
End Date
2010-08-15
Status
Closed
Released Data Link
Team
Principal Investigator
Team Members
Related Publications
Mckenna KP. 2013. "Electronic and Chemical Properties of a Surface Terminated Screw Dislocation in MgO." Journal of the American Chemical Society 135(50):18859-18865. doi:10.1021/ja408342z
Mckenna KP, and AL Shluger. 2011. "Electron and Hole Trapping in Polycrystalline Metal Oxide Materials." Royal Society of London. Proceedings A. Mathematical, Physical and Engineering Sciences 467(2131):2043-2053. doi:10.1098/rspa.2010.0518
Mckenna KP, D Koller, A Sternig, N Siedl, N Govind, PV Sushko, and OE Diwald. 2011. "Optical Properties of Nanocrystal Interfaces in Compressed MgO Nanopowders." ACS Nano 5(4):3003–3009. doi:10.1021/nn200062d
Shluger AL, KP Mckenna, PV Sushko, DM Ramo, and AV Kimmel. 2009. "Modelling of electron and hole trapping in oxides." Modelling and Simulation in Materials Science and Engineering 17(084004):21. doi:10.1088/0965-0393/17/8/084004