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Formation of densely packed thin films of semiconductor nanocrystals is advantageous for the exploitation of their unique optoelectronic properties for real-world applications. Here we investigate the fundamental role of the structure of the bridging ligand on the optoelectronic properties of the resulting hybrid film. In particular, we considered hybrid films formed using the same CdSe nanocrystals...
We investigate the fundamental properties of conjugated-polymer semiconductors from the novel viewpoint of solid-state {ab initio} approaches, that are appropriate for extended and crystalline systems. The impact of interchain interactions on optics and transport of these materials is analyzed by developing computational schemes for transfer integrals and exciton states. We focus on a prototype polymer...
We here review how the most common intrinsic defects and dopants modify the electronic properties of ZnO, providing novel results obtained by means of accurate first principles density functional calculations. In particular, we show that interstitial H is responsible for the residual and hardly eliminable n‐type character of real ZnO samples. We also show the effects of controlled doping with metal...
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