Computational Calculations on ZnO (0001) and ZnO (1010) Surfaces With and Without Pd Adatoms

Author

Amit Aich, The University of Texas Rio Grande Valley

Date of Award

8-1-2025

Document Type

Thesis

Degree Name

Master of Science (MS)

Department

Physics

First Advisor

Nicholas Dimakis

Second Advisor

Ahmed Touhami

Third Advisor

Sanju Gupta

Abstract

In this research work, first-principles density functional theory (DFT) was used to study O-terminated, Zn-terminated ZnO (0001) surfaces and non-polar ZnO (1010) surfaces. Both clean surfaces and those with Pd or PdO adatoms were examined. Adsorption was considered at O, Zn and hollow sites. After structural relaxation, we analyzed the electronic, optical and adsorption properties. The O-terminated ZnO (0001) surface has a larger band gap of 0.76 eV and p-type conduction. The Zn-terminated surface has a smaller band gap of 0.15 eV and shows n-type behavior. Pd adsorption modifies ZnO’s electronic structure in a site-dependent manner. On O-terminated surfaces, it enhances low-energy optical absorption, while on Zn-terminated surfaces it increases metallic character. PdO more effectively restores semiconducting behavior, particularly on oxygen sites, and promotes stronger bonding through greater charge transfer. Adsorption energies show PdO binds more strongly than Pd on stable sites.

Comments

Copyright 2025 Amit Aich. All Right Reserved. https://proquest.com/docview/3275347819

Recommended Citation

Aich, A. (2025). Computational Calculations on ZnO (0001) and ZnO (1010) Surfaces With and Without Pd Adatoms [Master's thesis, The University of Texas Rio Grande Valley]. ScholarWorks @ UTRGV. https://scholarworks.utrgv.edu/etd/1793