Atomic and electronic structures of nano- and amorphous CdS/Pt interfaces

We used large scale ab initio molecular dynamics to study the atomic structures of realistic nano- and amorphous CdS/Pt interfaces. This involved a procedure to correct the local-density approximation band gap to calculate the Schottky barrier heights (SBHs) for nano, amorphous, and epitaxial interfaces. The resulting amorphous SBH closely corresponded to experimental findings. Large SBH differences between the amorphous and epitaxial interfaces were present, highlighting the importance of using realistic structural models.