Characterization of opto-electronic properties of thermally evaporated ZnO

• Main Authors: Azmi, F. F. A., Kadir, Mohd Fakhrul Zamani, Aziz, Shujahadeen B., Muzakir, S. K.
• Format: Article
• Published: Elsevier 2020
• Subjects: Q Science (General); QC Physics
• Online Access: http://eprints.um.edu.my/36991/

Photoelectrode plays significant role in excitonic solar cells i.e., (i) as an acceptor and (ii) transport media of excited state electron from the fluorophore upon absorption of energy of photon; which prevents from electron-hole recombination in the fluorophore. The evolution of opto-electronic properties of the ZnO upon change of size, however, receives insufficient attention from researchers. Therefore, the aim of this paper is to establish few realistic clusters of (ZnO)(n) (n = 3, 6,12,13, and 21) to study their opto-electronic properties using quantum chemical calculations at the level of B3LYP functional and lanl2dz basis set. Geometry of the clusters were optimized to the lowest energy structures; evaluated as realistic using a combination of harmonic frequency calculations, and experimental works. A device structure of cadmium selenide-based solar cell was used in the study to analyze the energy level alignment, and compatibility of the ZnO realistic clusters. (C) 2019 Elsevier Ltd. All rights reserved.