By Enrique Abad
In contemporary years, ever extra digital units have began to make the most the benefits of natural semiconductors. The paintings pronounced during this thesis makes a speciality of interpreting theoretically the strength point alignment of alternative metal/organic interfaces, essential to tailor units with solid functionality. conventional tools in line with density useful idea (DFT), usually are not applicable for reading them simply because they underestimate the natural power hole and fail to properly describe the van der Waals forces.
Since the dimensions of those structures prohibits using extra exact equipment, corrections to these DFT drawbacks are fascinating. during this paintings a mix of a typical DFT calculation with the inclusion of the charging strength (U) of the molecule, calculated from first ideas, is gifted. concerning the dispersion forces, wrong lengthy variety interplay is substituted by way of a van der Waals strength. With those corrections, the C60, benzene, pentacene, TTF and TCNQ/Au(111) interfaces are analyzed, either for unmarried molecules and for a monolayer. the consequences validate the brought about 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
1). This is the so-called “exchange-correlation hole” (see Sect. 1). Now the potential created by the electron will be smaller, due to this exchange-correlation hole will screen the negative charge (see Fig. 1). So what will be the potential now? In simple dielectric theory, the potential is calculated using a dielectric constant ε = εr ε0 . 20) 26 2 Theoretical Foundation (a) (b) Fig. 1 Schematic figure of quasiparticles. In case a, there is no interaction of e1 and e2 with the surrounding electron gas.
They are not norm-conserving; but they compensate this including different projectors in each angular moment [16, 17]. 3 Density Functional Theory The huge amount of theoretical ab initio research of very different materials (metal, semiconductors, organic molecules) in the second half of 20th century relies on the great simplification of the many-body Schrödinger equation due to the DFT and the Kohn–Sham equations [18, 19]. Despite of its known deficiencies (most of them related with the difficulty of finding a suitable exchange and correlation potential, see Sect.
By this way we can understand and calculate some properties of the systems that are very difficult or even impossible to measure experimentally. We can also gain insight in the origin of some effects that cannot be explained only with experimental data (such as conductance quantization in nanowires, or the origin of the dipole at metal/organic junctions). However, the price to pay is that a lot of computational effort is needed, compared with empirical or semi-empirical models. In order to reduce the computational time, a lot of approximations have been done in order to get the best accuracy/resources ratio.