Theoretical Study of a Class of Organic D-π-A Dyes for Polymer Solar Cells: Influence of Various π-Spacers

Trang, Nguyễn Vân; Dung, Tran Ngoc; Cuong, Ngo Tuan; Hải, Lê Thị Hồng; Escudero, Daniel; Nguyen, Minh Tho; Nguyen, Hue Minh Thi

doi:10.3390/cryst10030163

Cited by 8 publications

(3 citation statements)

References 66 publications

(87 reference statements)

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“…In this case, each atom within the system can be considered a subsystem. Additional, more complicated examples include donor–acceptor pairs, which are important in photovoltaics, − and a molecule between two metallic contacts in a transport experiment. ,,− Therefore, understanding the steps in the exact KS potential is crucial, as it allows one to accurately describe various scenarios in real materials of high practical importance with KS DFT.…”

Section: Properties Of the Exact Exchange-correlation Functionalmentioning

confidence: 99%

From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential

Kraisler

Hodgson

Gross

2021

J. Chem. Theory Comput.

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Accurately describing excited states within Kohn–Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unreliable for excited states owing, in part, to the absence of a derivative discontinuity in the xc energy (Δ), which relates a many-electron energy difference to the corresponding KS energy difference. We demonstrate, analytically and numerically, how the relationship between KS and many-electron energies leads to the step structures observed in the exact xc potential in four scenarios: electron addition, molecular dissociation, excitation of a finite system, and charge transfer. We further show that steps in the potential can be obtained also with common xc approximations, as simple as the LDA, when addressed from the ensemble perspective. The article therefore highlights how capturing the relationship between KS and many-electron energies with advanced xc approximations is crucial for accurately calculating excitations, as well as the ground-state density and energy of systems which consist of distinct subsystems.

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Section: Properties Of the Exact Exchange-correlation Functionalmentioning

confidence: 99%

From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential

Kraisler

Hodgson

Gross

2021

J. Chem. Theory Comput.

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show abstract

“…In this case each atom within the system can be considered a subsystem. Additional, more complicate examples include donor-acceptor pairs, which are important in photovoltaics [80][81][82][83][84][85] and a molecule between two metallic contacts in a transport experiment [21,28,[86][87][88][89][90]. Therefore, understanding the steps in the exact KS potential is crucial, as it allows one to accurately describe various scenarios in real materials of high practical importance with KS DFT.…”

Section: Properties Of the Exact Exchange-correlation Potentialmentioning

confidence: 99%

From Kohn-Sham to many-electron energies via step structures in the exchange-correlation potential

Kraisler¹,

Hodgson²,

Gross³

2020

Preprint

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Accurately describing excited states within Kohn-Sham (KS) density functional theory (DFT), particularly those which induce ionization and charge transfer, remains a great challenge. Common exchange-correlation (xc) approximations are unreliable for excited states owing, in part, to the absence of a derivative discontinuity in the xc energy (∆), which relates a many-electron energy difference to the corresponding KS energy difference. We demonstrate, analytically and numerically, how the relationship between KS and many-electron energies leads to the step structures observed in the exact xc potential, in four scenarios: electron addition, molecular dissociation, excitation of a finite system, and charge transfer. We further show that steps in the potential can be obtained also with common xc approximations, as simple as the LDA, when addressed from the ensemble perspective. The article therefore highlights how capturing the relationship between KS and manyelectron energies with advanced xc approximations is crucial for accurately calculating excitations, as well as the ground-state density and energy of systems which consist of distinct subsystems.

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“…Researchers found that the resulting products via the CT interactions possess unique chemical, biological, and physical properties. The CT complexations are significantly beneficial to non-academic fields (pharmacology, material science, engineering, technology, and medicine) in addition to academia (chemistry, physics, biology, and biochemistry) [12][13][14][15][16][17][18][19][20][21][22][23][24].…”

Section: Introduction 1backgroundmentioning

confidence: 99%

Synthesis of Low-Cost, Bio-Based Novel Adsorbent Material Using Charge-Transfer Interaction for Water Treatment from Several Pollutants: Waste to Worth

et al. 2023

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Tea is the third most consumed beverage in Saudi Arabia (a country in the Middle East) after water and Arabian coffee. Hence, a large amount of consumed tea leaves is discarded as solid waste. Waste tea leaves (WTLs) have no commercial value and could be considered as an environmentally sustainable costless material. This work aimed to manufacture an adsorbent material from the discarded WTLs and charge-transfer (CT) interaction and use this adsorbent material effectively for the removal of different kinds of pollutants from water. The adsorbent material was manufactured in three steps. First, a CrFeO3 metal composite was synthesized from the CT interaction between FeCl3 and CrCl3 with urea. Second, activated carbons were prepared from consumed WTLs using facile and clean treatments of pre-carbonization, and a simple potassium hydroxide (KOH) activation treatment. Finally, the adsorbent material was fabricated by grounding CrFeO3 composite with the activated carbons in a 1:10 molar ratio (metal composite to activated carbons). The prepared materials were characterized spectroscopically and morphologically using FT-IR, XRD, SEM/EDX, and TEM analysis. The synthesized absorbent material was used to adsorb two organic dyes (Azocarmine G2; M1, and Methyl violet 2B; M2), and two commercial pesticides (Tiller 480SL; M3, and Acochem 25% WP; M4) from aqueous solution, and it showed promising adsorption efficacy. The minimum adsorbent material’s dosage to obtain a maximum removal efficiency (R%) for M1, M2, M3, and M4 removal from 100 mL solution (100 mg/L) was 0.11, 0.14, 0.13, and 0.12 g, respectively. The max R% for M1 (96.8%) was achieved in the first 45 min, the max R% for M2, 95.5%, was achieved during the first 55 min, and the max R% for M3 (96.4%) was achieved in the first 35 min, while the max R% for M4, 98.6%, was achieved during the first 35 min.

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Theoretical Study of a Class of Organic D-π-A Dyes for Polymer Solar Cells: Influence of Various π-Spacers

Cited by 8 publications

References 66 publications

From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential

From Kohn–Sham to Many-Electron Energies via Step Structures in the Exchange-Correlation Potential

From Kohn-Sham to many-electron energies via step structures in the exchange-correlation potential

Synthesis of Low-Cost, Bio-Based Novel Adsorbent Material Using Charge-Transfer Interaction for Water Treatment from Several Pollutants: Waste to Worth

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