Doped graphene quantum dots UV-vis absorption spectrum: a high-throughput TDDFT study
Yükleniyor...
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Erişim Hakkı
info:eu-repo/semantics/openAccess
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.
Açıklama
Anahtar Kelimeler
UV−vis Absorption Spectrum, TDDFT
Kaynak
ACS Omega
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
8
Sayı
2
Künye
Özönder, S., Ünlü, C., Güleryüz, C., & Trabzon, L. (2023). Doped Graphene Quantum Dots UV–vis Absorption Spectrum: A High-Throughput TDDFT Study. ACS Omega, 8(2), 2112-2118.
