Abstract
We report on time-dependent density functional theory calculations of the excited states of 63 different graphene quantum dots (GQDs) in square shape with side lengths of 1, 1.5, and 2 nm. We investigate the systematics and trends in the UV−vis absorption spectra of these GQDs, which are doped with elements B, N, O, S, and P at dopant percentages of 1.5%, 3%, 5%, and 7%. The results show how the peaks in the UV and visible parts of the spectrum as well as the total absorption evolve in the chemical parameter space along the coordinates of size, dopant type, and dopant percentage. The absorption spectra calculated here can be used to obtain particular GQD mixture proportions that would yield a desired absorption profile such as flat absorption across the whole visible spectrum or one that is locally peaked around a chosen wavelength.
| Original language | English |
|---|---|
| Pages (from-to) | 2112-2118 |
| Number of pages | 7 |
| Journal | ACS Omega |
| Volume | 8 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - 2023 |
Bibliographical note
Publisher Copyright:© 2023 The Authors. Published by American Chemical Society.
Funding
Ş.Ö. thanks Kadir Diri for useful discussions. Ş.Ö. is supported by TÜBİTAK under grant no. 120F354. This work is also supported by Istanbul Technical University, Scientific Research Projects Unit (ITU-BAP) [TOA-2019-42324]. Computing resources used in this work were provided by the National Center for High Performance Computing of Türkiye (UHeM) under grant no. 1007872020 and TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA).
| Funders | Funder number |
|---|---|
| National Center for High Performance Computing of Türkiye | |
| TUBITAK ULAKBIM | |
| TÜBİTAK | 120F354 |
| Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi | 1007872020 |
| Istanbul Teknik Üniversitesi | |
| Bilimsel Araştırma Projeleri Birimi, İstanbul Teknik Üniversitesi | TOA-2019-42324 |