Computational design of functional nanoscale interface using first-principles calculation

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The calculation method and code for electron-transport properties through nanostructures based on density functional theory have been developed. The relationship between the presence of defects at the stacking structure of the Si/SiO_2 interface and leakage current is theoretically studied using the newly developed code. I found that the leakage current through the interface with dangling bonds is 530 times larger than that without any defects, which is expected to lead to dielectric breakdown. The direction of the dangling bonds is closely related to the performance of the oxide as an insulator. In addition, it is proved that the termination of the dangling bonds by hydrogen atoms is effective for reducing the leakage current.