By Raphael Schlesinger
This paintings investigates the energy-level alignment of hybrid inorganic/organic platforms (HIOS) comprising ZnO because the significant inorganic semiconductor. as well as delivering crucial insights, the thesis demonstrates HIOS energy-level alignment tuning inside an unheard of power variety. (Sub)monolayers of natural molecular donors and acceptors are brought as an interlayer to change HIOS interface-energy degrees. by means of learning a number of HIOS with various houses, the writer derives often legitimate systematic insights into the elemental tactics at paintings. as well as molecular pinning degrees, he identifies adsorption-induced band bending and gap-state density of states as enjoying a very important function within the interlayer-modified energy-level alignment, therefore laying the basis for rationally controlling HIOS interface digital houses. The thesis additionally offers quantitative descriptions of many facets of the strategies, commencing the door for leading edge HIOS interfaces and for destiny purposes of ZnO in digital units.
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Example text
The two most relevant ones for this work are specifying either a certain amount of charge transfer or the band bending shift at the surface, since this is experimentally assessable. , at infinity. The former case, is a Neumann type boundary condition, since by a certain charge transfer across the interface the electric field at the surface is also defined. The latter case, of specifying the total band bending shift at the surface is a Dirichlet type boundary condition. For this thesis, problems of such kind will be numerically solved using Mathematica.
M ∗e and m ∗p are the electron and hole effective masses, which are usually not equal. 24) one realizes that the DOS at the extremal points at the band edges stays√finite, even zero. Note the typical ∼ E form of a 3D system. , a 2D electron gas, usually exhibit a different functional form. Lastly, it should be mentioned that certain letters put in front of the term DOS refine its meaning. 4 Most importantly GDOS will be used to name the gap state density of states within this thesis. , the bandgaps.
Recently, the transition between those two extremes of intra organic band bending being present or not has been reviewed by Oehzelt et al. [79]. Band bending being present or not is found to be two limiting cases dependent on the molecular DOS. Except for the discretization to account for the distinct molecular layers, the methodology used is very similar to the one presented in the upcoming Sect. , in thermodynamic equilibrium. This proofs, that intra-organic band bending is not different from inorganic band bending, but the underlying processes should be rather understood to happen on a mesh instead of in a continuum.