First Principles Calculation of Field Emission from Nanostructures using Time-Dependent Density Functional Theory: a Simplified Approach

Details First Principles Calculation of Field Emission from Nanostructures using Time-Dependent Density Functional Theory: a Simplified Approach First Principles Calculation of Field Emission from Nanostructures using Time-Dependent Density Functional Theory: a Simplified Approach

2010-09-29

arxiv.org/abs/1009.5739v3

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Submitted to Physica E

Scientific paper

We introduce a new simplified method for computing the electron field emission current in short carbon nanotubes using ab-initio computation in periodic simulation cells. We computed the evolution of the wave functions using Time-Dependent Density Functional Theory, where we have utilized the Crank-Nicholson propagator. We found that in pristine carbon nanotubes, the emitted charge tends to emerge mostly from electrons that are concentrated at the nanotube tip region. The charge beam concentrates into specific channel structures, showing the utility of carbon nanotubes in precision emission applications.

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