AB INITIO STUDY OF ZnO-BASED INTERFACES FOR PHOTOVOLTAIC APPLICATIONS: FROM HYBRID TO FULLY INORGANIC HETEROSTRUCTURES
Dr. Arrigo Calzolari
CNR-NANO Istituto Nanoscienze, Centro S3, Modena Italy; and
Department of Physics, University of North Texas
3:15 p.m., Room 104
ABSTRACT: ZnO is a versatile material that may play different roles in photovoltaic devices, depending on the interfaces established with the other components of the cell: (i) it may act as optical active site in excitonic solar cells, upon sensitization with molecular dyes or other inorganic materials; (ii) it is used as conducting glass (transparent conductive oxide) after doping with metal ion; (iii) as it forms good electrical contacts with the external metallic leads; and (iv) it shows controllable plasmonic activity in the mid-IR regime.
By means of ab initio (TD)DFT calculations, we characterize the optoelectronic and electron transport properties of a few prototypical interfaces based ZnO, ranging from hybrid organic/ZnO (catecholate/ZnO, cyanin/ZnO) [1-5] to fully inorganic heterostructures (ZnO/ZnS, Al/ZnO) [6-9].