By Enrique Abad
In fresh years, ever extra digital units have began to take advantage of some great benefits of natural semiconductors. The paintings said during this thesis specializes in interpreting theoretically the power point alignment of other metal/organic interfaces, essential to tailor units with sturdy functionality. conventional tools in accordance with density useful thought (DFT), aren't acceptable for examining them simply because they underestimate the natural strength hole and fail to properly describe the van der Waals forces.
Since the dimensions of those structures prohibits using extra actual tools, corrections to these DFT drawbacks are fascinating. during this paintings a mix of a regular DFT calculation with the inclusion of the charging power (U) of the molecule, calculated from first ideas, is gifted. in regards to the dispersion forces, improper lengthy variety interplay is substituted by way of a van der Waals capability. With those corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, either for unmarried molecules and for a monolayer. the implications validate the precipitated density of interface states model.
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Extra info for Energy Level Alignment and Electron Transport Through Metal/Organic Contacts: From Interfaces to Molecular Electronics
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2 Exchange and Correlation Functional Approximations When we want to put DFT in practice, we find a very important problem. We don’t know the exact form of E xc and Vxc (r). So we need to do approximations, and our results will no longer be exact. There are several approximations to calculate the exchange-correlation energy (potential). The most common are: Local Density Approximation (LDA) It is the most simple one and it was proposed by Kohn and Sham in . It relies on the approximation that the exchange and correlation interactions are entirely local; that means that exchange and correlation energy at the point r only depends on the density at r.