This thesis presents the results of quantum-mechanical first principles calculations
of optical, electronic and mechanical properties of organic molecules and solids, which have
diverse potential applications such as photovoltaics, flexible electronics, and mechanical
catalysts with applications in force sensors and self-healing materials.
The electronic and optoelectronic properties of organic thin...
Native point defects, defect complexes, and oxygen impurities in BaCuChF were studied using density
functional theory calculations, self-consistent thermodynamic simulations, and various experimental techniques.
Unintentional p-type conductivity in BaCuChF is explained by the presence of copper vacancies with
transition levels in the valence band. These acceptor-like defects are partially compensated...