DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses

Hassan, Abrar U.; Sumrra, Sajjad H.; Zafar, Muddassar; Mohyuddin, Ayesha; Noreen, Sadaf; Güleryüz, Cihat

doi:10.1007/s00894-023-05668-4

Cited by 18 publications

(3 citation statements)

References 51 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Such a compact structure would be responsible for the superior chemical stability of the MOF samples in comparison to the PEO sample. The lowest value of Δ E gap in the WOF sample validates the higher tendency of the WOF complex to form bonds with either the surface of the PEO layer or other WOF complex molecules, offering outstanding inhibition efficiency in the 3.5 wt % NaCl solution during corrosion tests . Moreover, the highest reactivity of the WOF complex was also confirmed by the lowest and the highest values of η and σ, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The lowest value of ΔE gap in the WOF sample validates the higher tendency of the WOF complex to form bonds with either the surface of the PEO layer or other WOF complex molecules, offering outstanding inhibition efficiency in the 3.5 wt % NaCl solution during corrosion tests. 49 Moreover, the highest reactivity of the WOF complex was also confirmed by the lowest and the highest values of η and σ, respectively. The WOF demonstrates the utmost χ value, denoting its remarkable ability to attract other atoms or molecules toward itself.…”

Section: Acs Appliedmentioning

confidence: 88%

See 1 more Smart Citation

Interfacial and Electronic Modulation of M-Bridged Heterostructures with L-Tryptophan and Transition Metallic Oxides: Enhancing Corrosion Resistance and Photocatalytic Activity

Safira,

Kaseem

2023

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

Section: Resultsmentioning

confidence: 99%

Section: Acs Appliedmentioning

confidence: 88%

Interfacial and Electronic Modulation of M-Bridged Heterostructures with L-Tryptophan and Transition Metallic Oxides: Enhancing Corrosion Resistance and Photocatalytic Activity

Safira,

Kaseem

2023

ACS Appl. Mater. Interfaces

View full text Add to dashboard Cite

“…Natural Bond Orbital (NBO) analysis is a quantum chemical method used to analyze the electronic structure of molecules. [61] It provides information on the bonding and interactions between atoms in a molecule and can be used to understand the reactivity and stability of the molecule. The NBO analysis provided insight into the nature of its chemical bonding and interactions (Table S2, Supporting Information).…”

Section: Natural Bond Orbitalsmentioning

confidence: 99%

Photovoltaic and Optical Characterization of Organic Heterocyclic 6,6′‐Dibromoindigotin Crystal Under Changing Solvent Polarity by DFT Analysis

Hassan,

Sumrra,

2023

Cryst. Res. Technol.

Self Cite

View full text Add to dashboard Cite

The photovoltaic and optical properties of 6,6′‐dibromoindigotin (DBI) crystal under changing solvent polarity are investigated through DFT analysis. It includes geometry optimization, global reactivity, UV–vis analysis, open circuit voltage (Voc), FMOs, and NBO analysis. The highest HOMO‐LUMO gap (Egap) value is found for the gaseous phase (1.82 eV), while the lowest Egap is found for dichloro methane (1.64 eV), and intermediate values with the other solvents. The molecule has a high IP of 2.48 eV, low EA of 0.74 eV, moderate polarity, and hardness (η). The maximum absorption wavelengths (λmax) of the compound in different solvents are dichloromethane and DMSO (373 nm), chloroform (372 nm), methanol and water (371 nm), toluene (367 nm), and gaseous (356 nm). Their Voc range is 0.2–0.28 eV. Among all, chloroform demonstrates the highest performance with a fill factor (FF) of 0.8630, normalized open circuit (Nor. Voc) of 31.69 eV, and Jsc of 26.47 mA cm−2. Toluene also shows promising results with an FF of 0.8060, Nor. Voc of 19.71 eV, and Jsc of 21.19 mA cm−2. Water, although not as effective as other solvents, still exhibits respectable values with an FF of 0.8315, Nor. Voc of 23.96 eV, and Jsc of 24.63 mA cm−2.

show abstract

Direct Band Gap Semiconductor Zn_1−x Be_x Oxide Maquettes as Magnetic‐Field‐Induced Harmonics: A Comprehensive Design Benchmarking

Hassan,

Sumrra,

Khan

et al. 2024

ChemistrySelect

View full text Add to dashboard Cite

In this study, we focused on the design and analysis of maquettes of the direct band gap semiconductor Zn1−x Bex oxide. We began by conducting a careful survey on its 60 new designs and among them, selecting the six maquettes (M1‐M6). These maquettes were then subjected to various analyses such as spin density, charge distribution, electronic excitation behavior, nonlinear optical (NLO) properties, and chemical stability. By studying their FMO characteristics and the UV‐Vis analysis allowed us to visualize the charge distribution within the maquettes and identify regions of potential electrophilic and nucleophilic reactivity under UV ranged with a considerable push‐pull. Their λmax values ranged from 345–892 nm, with maquette M2 having the highest value at 892 nm. The evaluation of transition dipole moments provided information on their ability to undergo electronic transitions and to interact with external fields. Their dataset included highest values (e.s.u) for M6, μ (16.00), α×10−24 (29.5), β×10−24 (9.67), γ×10−24 (11.32), and VIP (3.03 eV). We also assessed their chemical to determine their resilience and suitability for practical applications. These findings contribute to the understanding and potential utilization of these maquettes in various technological applications, such as optoelectronics and materials science.

show abstract

DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses

Cited by 18 publications

References 51 publications

Interfacial and Electronic Modulation of M-Bridged Heterostructures with L-Tryptophan and Transition Metallic Oxides: Enhancing Corrosion Resistance and Photocatalytic Activity

Interfacial and Electronic Modulation of M-Bridged Heterostructures with L-Tryptophan and Transition Metallic Oxides: Enhancing Corrosion Resistance and Photocatalytic Activity

Photovoltaic and Optical Characterization of Organic Heterocyclic 6,6′‐Dibromoindigotin Crystal Under Changing Solvent Polarity by DFT Analysis

Direct Band Gap Semiconductor Zn_1−x Be_x Oxide Maquettes as Magnetic‐Field‐Induced Harmonics: A Comprehensive Design Benchmarking

Contact Info

Product

Resources

About

DFT-guided structural modeling of end-group acceptors at Y123 core for sensitizers as high-performance organic solar dyes and NLO responses

Cited by 18 publications

References 51 publications

Interfacial and Electronic Modulation of M-Bridged Heterostructures with L-Tryptophan and Transition Metallic Oxides: Enhancing Corrosion Resistance and Photocatalytic Activity

Interfacial and Electronic Modulation of M-Bridged Heterostructures with L-Tryptophan and Transition Metallic Oxides: Enhancing Corrosion Resistance and Photocatalytic Activity

Photovoltaic and Optical Characterization of Organic Heterocyclic 6,6′‐Dibromoindigotin Crystal Under Changing Solvent Polarity by DFT Analysis

Direct Band Gap Semiconductor Zn1−x Bex Oxide Maquettes as Magnetic‐Field‐Induced Harmonics: A Comprehensive Design Benchmarking

Contact Info

Product

Resources

About

Direct Band Gap Semiconductor Zn_1−x Be_x Oxide Maquettes as Magnetic‐Field‐Induced Harmonics: A Comprehensive Design Benchmarking