Exploring the similarity of single-layer covalent organic frameworks using electronic structure calculations

被引：4

作者：

Raptakis, Antonios ^{[1
,2
,3
]}

Croy, Alexander ^{[4
]}

Dianat, Arezoo ^{[1
,2
]}

Gutierrez, Rafael ^{[1
,2
]}

Cuniberti, Gianaurelio ^{[1
,2
,5
]}

机构：

[1] Tech Univ Dresden, Inst Mat Sci, D-01062 Dresden, Germany

[2] Tech Univ Dresden, Max Bergmann Ctr Biomat, D-01062 Dresden, Germany

[3] Max Planck Inst Phys Komplexer Syst, D-01187 Dresden, Germany

[4] Friedrich Schiller Univ Jena, Inst Phys Chem, D-07737 Jena, Germany

[5] Tech Univ Dresden, Dresden Ctr Computat Mat Sci DCMS, D-01062 Dresden, Germany

来源：

RSC ADVANCES | 2022年 / 12卷 / 20期

基金：

欧盟地平线“2020”;

关键词：

2D; NANOSHEETS; ADSORPTION; PARAMETRIZATION; CRYSTALLINE; SIMULATIONS; CONSISTENT; SEPARATION; BENCHMARK; TRANSPORT;

D O I：

10.1039/d2ra01007k

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Two-dimensional Covalent Organic Frameworks (2D COFs) have attracted considerable interest because of their potential for a broad range of applications. Different combinations of the monomeric units can lead to potentially novel materials with varying physico-chemical properties. In this study, we investigate the electronic properties of various 2D COFs with square lattice topology based on a tight-binding density functional theory approach. We first classify the 2D COFs into different classes according to the degree of pi-conjugation. Interestingly, this classification is recovered by using a similarity measure based on specific features of the electronic band-structure of the COFs. Further, we study the effect of aromaticity on the electronic structure of fully-conjugated COFs. Our results show that the conjugation and aromaticity are keys in the electronic band-structure of COFs.

引用

页码：12283 / 12291

页数：9

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