scispace - formally typeset
Search or ask a question
Topic

HOMO/LUMO

About: HOMO/LUMO is a research topic. Over the lifetime, 14851 publications have been published within this topic receiving 334956 citations.


Papers
More filters
Journal ArticleDOI
TL;DR: In this article, the density functional theory was applied to representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, using density functional analysis.
Abstract: Representative atomic and molecular systems, including various inorganic and organic molecules with covalent and ionic bonds, have been studied by using density functional theory. The calculations ...

1,061 citations

Journal ArticleDOI
TL;DR: In this article, a novel bismuth oxychloride (BiOCl) was synthesized by a hydrolysis method and the powder sample was characterized by X-ray diffraction, field emission scanning electron microscope and UV-vis spectrophotometer.
Abstract: A novel bismuth oxychloride (BiOCl) was synthesized by a hydrolysis method. The powder sample was characterized by X-ray diffraction, field emission scanning electron microscope and UV–vis spectrophotometer. The layered compound BiOCl was the first oxyhalide to be used as a photocatalyst. The prepared material has an optical indirect band-gap of 3.46 eV. For its photocatalytic reactivity, the methyl orange (MO) dye degradation was chosen to be investigated. In a comparison of a three-cycle measurement of BiOCl with that of TiO 2 (P25, Degussa), it was found that BiOCl had better performance than P25 at every recycle. The calculated electronic structure of BiOCl confirms that it has an indirect band-gap, and the Cl 3p and Bi 6p states dominate the highest occupied molecular orbitals (HOMO) and the lowest unoccupied orbitals (LUMO), respectively. The open crystal structure and indirect optical transitions of BiOCl play important roles in its excellent photocatalytic activity.

1,027 citations

Journal ArticleDOI
TL;DR: It is shown that a large delocalization of the highest occupied molecular orbital and lowest unoccupied molecular orbital in these charge-transfer compounds enhances the rate of radiative decay considerably by inducing a large oscillator strength even when there is a small overlap between the two wavefunctions.
Abstract: Organic compounds that exhibit highly efficient, stable blue emission are required to realize inexpensive organic light-emitting diodes for future displays and lighting applications. Here, we define the design rules for increasing the electroluminescence efficiency of blue-emitting organic molecules that exhibit thermally activated delayed fluorescence. We show that a large delocalization of the highest occupied molecular orbital and lowest unoccupied molecular orbital in these charge-transfer compounds enhances the rate of radiative decay considerably by inducing a large oscillator strength even when there is a small overlap between the two wavefunctions. A compound based on our design principles exhibited a high rate of fluorescence decay and efficient up-conversion of triplet excitons into singlet excited states, leading to both photoluminescence and internal electroluminescence quantum yields of nearly 100%.

1,007 citations

Journal ArticleDOI
TL;DR: Ultrapure blue-fluorescent molecules based on thermally activated delayed fluorescence are developed that exhibit a deep blue emission at 467 nm with a full-width at half-maximum of 28 nm and an internal quantum efficiency of ≈100%, which represent record-setting performance for blue OLED devices.
Abstract: Ultrapure blue-fluorescent molecules based on thermally activated delayed fluorescence are developed. Organic light-emitting diode (OLED) devices employing the new emitters exhibit a deep blue emission at 467 nm with a full-width at half-maximum of 28 nm, CIE coordinates of (0.12, 0.13), and an internal quantum efficiency of ≈100%, which represent record-setting performance for blue OLED devices.

917 citations

Journal ArticleDOI
TL;DR: An efficient fused-ring electron acceptor based on indacenodithieno[3,2-b]thiophene core and thienyl side-chains for organic solar cells (OSCs) is developed and rivals some of the highest efficiencies for single junction OSCs based on fullerene acceptors.
Abstract: We develop an efficient fused-ring electron acceptor (ITIC-Th) based on indacenodithieno[3,2-b]thiophene core and thienyl side-chains for organic solar cells (OSCs). Relative to its counterpart with phenyl side-chains (ITIC), ITIC-Th shows lower energy levels (ITIC-Th: HOMO = −5.66 eV, LUMO = −3.93 eV; ITIC: HOMO = −5.48 eV, LUMO = −3.83 eV) due to the σ-inductive effect of thienyl side-chains, which can match with high-performance narrow-band-gap polymer donors and wide-band-gap polymer donors. ITIC-Th has higher electron mobility (6.1 × 10–4 cm2 V–1 s–1) than ITIC (2.6 × 10–4 cm2 V–1 s–1) due to enhanced intermolecular interaction induced by sulfur–sulfur interaction. We fabricate OSCs by blending ITIC-Th acceptor with two different low-band-gap and wide-band-gap polymer donors. In one case, a power conversion efficiency of 9.6% was observed, which rivals some of the highest efficiencies for single junction OSCs based on fullerene acceptors.

892 citations


Network Information
Related Topics (5)
Raman spectroscopy
122.6K papers, 2.8M citations
90% related
Nanoparticle
85.9K papers, 2.6M citations
88% related
Carbon nanotube
109K papers, 3.6M citations
87% related
Oxide
213.4K papers, 3.6M citations
87% related
Aqueous solution
189.5K papers, 3.4M citations
87% related
Performance
Metrics
No. of papers in the topic in previous years
YearPapers
2023678
20221,416
2021911
2020843
2019903
2018920