Programme

P.61 -- Poster, NCTP-43

Date: Wednesday, 1 August 2018

Time: 08:30 - 10:00

Theoretical predictions of two-dimensional covalent organic frameworks (COF) with hexagonal topologies

Le Nam Duong (2), Vu Ngoc Tuoc (1) and Nguyen Thi Thao (2)

(1) Institute of Engineering Physics, Hanoi University of Science and Technology, Dai Co Viet Rd., Hanoi 100000, Vietnam; (2) Hong Duc University, 307 Le Lai, Thanh Hoa City, Vietnam *) Corresponding author's e-mail: lenamduong@hdu.edu.vn

Recently, covalent organic frameworks (COFs) - a new class of highly ordered organic crystalline porous polymers, have attracted huge research interest because of their unique structures and potential applications in gas separation/storage, catalysis, energy strorage and optoelectronic materials development. We have studied several structure's series of hexagonal shapes to explore the applicability of the formation of two-dimensional (2D) COFs from various pre-defined individual building blocks using Density Functional based tight-binding (DFTB) method. Different high-symmetry stackings, e.g. AA and AB stacking sequence are also designed and investigated. The designed series’s band gaps are found to be ranging from 1.34 to 2.93 eV. Further, the COF series, revealing a variety of promising mechanical and electronic properties, which can potentially find future realistic applications. Keywords: Covalent organic frameworks (COF), density functional theory (DFT), structure prediction

Presenter: Le Nam Duong