Ab initio study of the energy level alignment at semiconductor/organic interface: Coadsorption of acceptor and donor ligands with organic dyes

Conditions for ab initio evaluation of the surface band alignment in slab models are critically reviewed. Based on the employed approach, we study the relative energy levels arrangement between aromatic dye and wurtzite semiconductor surface and its dependence on the coadsorption of the representative ligands. The obtained results demonstrate the energy level shifts mediated by surface chemistry at the interface. Predictable control of the electronic properties of organically modified semiconductor surfaces can be used as a versatile adjustable in-strument in the performance optimization of optoelectronic devices.