Molecular dynamics simulations and photoluminescence measurements of annealed ZnO surfaces


Min, Tjun Kit and Yoon, Tiem Leong and Ling, Chuo Ann and Mahmud, Shahrom and Lim, Thong Leng and Saw, Kim Guan (2017) Molecular dynamics simulations and photoluminescence measurements of annealed ZnO surfaces. Physica E: Low-dimensional Systems and Nanostructures, 90. pp. 28-36. ISSN 1386-9477

[img] Text
Restricted to Repository staff only

Download (1MB)


The effect of thermal annealing on wurtzite ZnO, terminated by two surfaces, (0001¯) (which is oxygen-terminated) and (0 0 0 1) (which is Zn-terminated), is investigated via molecular dynamics simulation using reactive force field (ReaxFF). As a result of annealing at a threshold temperature range of 700K<Tt≤800K, surface oxygen atoms begin to sublimate from the (0001¯) surface, while no atom leaves the (0 0 0 1) surface. The ratio of oxygen leaving the surface increases with temperature T (for T≥Tt). The relative luminescence intensity of the secondary peak in the photoluminescence (PL) spectra, interpreted as a measurement of amount of vacancies on the sample surfaces, qualitatively agrees with the threshold behavior as found in the MD simulations. Our simulations have also revealed the formation of oxygen dimers on the surface and evolution of partial charge distribution during the annealing process. Our MD simulation based on the ReaxFF is consistent with experimental observations.

Item Type: Article
Uncontrolled Keywords: Molecular Dynamics, Reactive Force Field, Annealing, ZnO surface
Subjects: Q Science > QP Physiology
Divisions: Faculty of Engineering and Technology (FET)
Depositing User: Ms Suzilawati Abu Samah
Date Deposited: 05 Aug 2020 06:31
Last Modified: 05 Aug 2020 06:31


Downloads per month over past year

View ItemEdit (login required)