Programme

P.58 -- Poster, NCTP-43

Date: Wednesday, 1 August 2018

Time: 08:30 - 10:00

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

Trinh Thi Phuong (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: phuongot24793@gmail.com

In the last decades, covalent organic frameworks (COFs) – the class of highly ordered organic crystalline porous, have attracted huge research interest because of their unique structures and potential applications in gas separation/storage, catalysis, energy storage and optoelectronic materials device. In this works, we proposed several series of triangular topologies to study 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 stacking, e.g. AA and AB stacking sequence are also designed and investigated. The designed series band gaps are found to be ranging from 0 eV to 2.93 eV. Furthermore, 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: Trinh Thi Phuong