Doped Graphene Quantum Dots UV−vis Absorption Spectrum: A High-Throughput TDDFT Study

Şener Özönder*, Caner Ünlü, Cihat Güleryüz, Levent Trabzon

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13 Atıf (Scopus)

Özet

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.

Orijinal dilİngilizce
Sayfa (başlangıç-bitiş)2112-2118
Sayfa sayısı7
DergiACS Omega
Hacim8
Basın numarası2
DOI'lar
Yayın durumuYayınlandı - 2023

Bibliyografik not

Publisher Copyright:
© 2023 The Authors. Published by American Chemical Society.

Finansman

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).

FinansörlerFinansör numarası
National Center for High Performance Computing of Türkiye
TUBITAK ULAKBIM
TÜBİTAK120F354
Ulusal Yüksek Başarımlı Hesaplama Merkezi, Istanbul Teknik Üniversitesi1007872020
Istanbul Teknik Üniversitesi
Bilimsel Araştırma Projeleri Birimi, İstanbul Teknik ÜniversitesiTOA-2019-42324

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