|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||2018 Symposium on Functional Nanomaterials: Discovery and Integration of Nanomaterials
||Making Electronic Structure Theory Predictive and Practical: Computational Modeling of Defects and Interfaces in Nano-materials
||Avik Ghosh, Yaohua Tan
|On-Site Speaker (Planned)
We describe two recent developments in the computational modeling of non-idealities in nanomaterials. While DFT is computationally expensive and typically under-estimates band-gaps, tight binding can fit bulk bands but lacks explicit basis sets to transfer between environments. We propose a modified tight-binding approach that fits not just bandstructure but also wavefunctions to DFT to capture the interfacial chemistry accurately. In the presence of a defect or interfacial strain the size of the periodic supercell increases, and the zone folding creates a complicated spaghetti of bands. We propose a way to unfold the bands onto the pristine material’s Brillouin zone, so that by configurationally averaging the defect placement we can directly parametrize the perturbative changes to the pristine bandstructure for a specific defect species and density. We demonstrate the two approaches with predictive transport simulations in presence of various defects and interfaces.
||Planned: Supplemental Proceedings volume