First Principles Based Atomistic Modeling of Schottky Barriers in CdTe/Au vs CdTe/TeO₂/Au Interfaces

Schottky barriers within PV devices have been a strong topic of interest for many decades. Modification of Schottky barriers can potentially mitigate the limitations in charge transport found in various PV technologies including cadmium telluride-based thin film PV. This study explores from a first-principles viewpoint how intermediate layers such as tellurium dioxide between a cadmium telluride absorber and gold metal electrode layer affect interfacial properties such as Schottky barrier height. Electronic properties inherent to the band alignment are calculated and compared between the CdTe/Au back interface without and with a tellurium dioxide intermediate layer.