Program

P.34 -- Poster, NCTP-41

Date: Tuesday, 2 August 2016

Time: 08h30 - 10h00

Molecular Dynamics Simulation of Rutile – Anatase Heterojunction

Ca Nguyen Anh Khoa and Huynh Anh Huy

Can Tho University

In our research, the structure of heterojunction between anatase (100) and rutile (100) surface in monolayer and multilayer models are studied by Density Functional theory based on Tight-Binding method (DFTB). The near coincidence site lattice (NCSL) theory used to construct initial models. The interfaces have been annealed from 0K to 2250K in the linear ramp of 10ps, held there in 5ps and cooled back to 0K with an exponential ramp of 15ps. Interface structures have been investigated via the partial radial distribution functions, coordination number distributions, bond-angle distributions and interatomic distances. We found that both structures have the slightly disorder at the four-coordinate Ti atoms, band offset of rutile phase are 0.45eV in the conduction band and 0.51eV in the valence band higher than anatase ones. Electrons move from rutile to anatase, while holes move in the opposite direction.

Presenter: Ca Nguyễn Anh Khoa