DFT calculation in design of near-infrared absorbing nitrogen-doped graphene quantum dots-Reference-Cited by-同舟云学术

DFT calculation in design of near-infrared absorbing nitrogen-doped graphene quantum dots

Published:2022 Issue:3 Volume:24 Page:1580-1589
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Chan Shun-Chiao¹^ORCID,Cheng Yu-Lin¹,Chang Bor Kae²^ORCID,Hong Che-Wun¹^ORCID

Affiliation:

1. Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu City 300, Taiwan

2. Department of Chemical & Materials Engineering, National Central University, Taoyuan City 320, Taiwan

Abstract

The near-infrared (NIR) absorption of nitrogen-doped graphene quantum dots (NGQDs) containing different N-doping sites is systematically investigated with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations with PBE functionals.

Funder

Ministry of Science and Technology, Taiwan

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP04572E

Reference46 articles.

1. Semiconductor-based photocatalysts and photoelectrochemical cells for solar fuel generation: a review

2. Photocatalytic and photoelectrocatalytic reduction of CO2 using heterogeneous catalysts with controlled nanostructures

3. How Nitrogen-Doped Graphene Quantum Dots Catalyze Electroreduction of CO2 to Hydrocarbons and Oxygenates