Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells

Mehboob, Muhammad Yasir; Hussain, Riaz; Khan, Muhammad Usman; Adnan, Muhammad; Alvi, Muhammad Usman; Yaqoob, Junaid; Khalid, Muhammad

doi:10.1007/s00894-022-05116-9

Cited by 38 publications

(11 citation statements)

References 55 publications

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“…Low excitation energies and high oscillating strengths recommended that these nanoclusters offer easy attachment and detachment of the drug from the cluster. 35 , 51 − 64 This property confirms the efficiency of the systems for metformin delivery in the internal system. The effect of the solvent on the tumor tissue has been computed by using ascorbic acid at 5.7 pH.…”

Section: Resultssupporting

confidence: 65%

“…Generally, Mg 12 O 12 and related systems have a large band gap, which is an important factor for these semiconductors, but the doping of these nanoclusters brings about the reduction in the band gap, which is fruitful for the charge transfer rate and also makes these systems valuable adsorption sites for drugs like metformin. The following equation helps compute the energy band gap. − E normalg = E LUMO − E HOMO …”

Section: Resultsmentioning

confidence: 99%

“…From Table , it is seen that the drug carrier systems expressed light absorption values in the visible range, which recommended that these metal-doped systems work efficiently in the presence of visible light (402 to 490 nm). Low excitation energies and high oscillating strengths recommended that these nanoclusters offer easy attachment and detachment of the drug from the cluster. ,− This property confirms the efficiency of the systems for metformin delivery in the internal system. The effect of the solvent on the tumor tissue has been computed by using ascorbic acid at 5.7 pH.…”

Section: Resultsmentioning

confidence: 99%

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Transition Metal-Decorated Mg₁₂O₁₂ Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Arshad

Majeed

et al. 2023

ACS Omega

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Drug carriers have been designed and investigated remarkably due to their effective use in the modern medication process. In this study, the decoration of the Mg 12 O 12 nanocluster has been done with transition metals (Ni and Zn) for effective adsorption of metformin (anticancer drug). Decoration of Ni and Zn on a nanocluster allows two geometries, and similarly, the adsorption of metformin also provides two geometries. Density functional theory and time-dependent density functional theory have been employed at the B3LYP with 6-311G(d,p) level. The decoration of Ni and Zn offers good attachment and detachment of the drug, which is observed from their good adsorption energy values. Further, the reduction in the energy band gap is noted in the metformin-adsorbed nanocluster, which allows high charge transfer from a lower energy level to a high energy level. The drug carrier systems show an efficient working mechanism in a water solvent with the visible-light absorption range. Natural bonding orbital and dipole moment values suggested that the adsorption of the metformin causes charge separation in these systems. Moreover, low values of chemical softness with a high electrophilic index recommended that these systems are naturally stable with the least reactivity. Thus, we offer novel kinds of Ni-and Zn-decorated Mg 12 O 12 nanoclusters as efficient carriers for metformin and also recommend them to experimentalists for the future development of drug carriers.

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Section: Resultssupporting

confidence: 65%

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

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Transition Metal-Decorated Mg₁₂O₁₂ Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Arshad

Majeed

et al. 2023

ACS Omega

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“…Then, organic photodetectors were developed to compensate for the shortcomings associated with the inorganic material‐based photodetectors. Organic detectors are the emerging alternative in the light detection and optical sensing field of science 11 . Organic photodetectors are superior to inorganic material‐supported photodetectors due to their wide range of applications, large‐area fabrication, adjustable energy levels, easy synthesis and processing, compatibility with the substrate, economical manufacturing, tunable spectral response, biocompatibility, and lightweight 12,13…”

Section: Introductionmentioning

confidence: 99%

“…Organic detectors are the emerging alternative in the light detection and optical sensing field of science. 11 Organic photodetectors are superior to inorganic material-supported photodetectors due to their wide range of applications, large-area fabrication, adjustable energy levels, easy synthesis and processing, compatibility with the substrate, economical manufacturing, tunable spectral response, biocompatibility, and lightweight. 12,13 Organic photodetectors are manufactured using organic semiconducting materials capable of conducting electricity.…”

Section: Introductionmentioning

confidence: 99%

Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration

Saqib

Mubashir

Tahir

et al. 2023

J of Physical Organic Chem

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Organic molecules have been extensively utilized in various applications including materials science, chemical, and biomedical fields. Traditionally, the design of organic molecules is achieved through experimental approaches, guided by conceptual insights, intuition, and experience. Although these experimental approaches have been successfully utilized to unveil various high‐performance materials, these methods show serious limitations due to vast design space and the ever‐increasing demand for organic molecules (new materials). Artificial intelligence with computer science is used by modern researchers to design materials with better performance and for predicting the properties of new materials. Herein, benzofuran‐based building blocks are used as a standard molecule to search for new building blocks. Similarity analysis is performed to screen/search potential candidates for photodetectors based on the chemical structural similarity. Extended‐connectivity fingerprints (ECFPs) are used for the similarity analysis. The virtual libraries of unique monomers are enumerated. The breaking retro‐synthetically interesting chemical substructures (BRICS) method is also used to design building blocks by automatically decomposing and combining monomers in enumerated libraries. Moreover, this work offers a potential way to identify new monomers for photodetectors cost‐effectively and rapidly.

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Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

Sadiq,

Khera,

Tawfeek

et al. 2024

J of Physical Organic Chem

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The field of organic solar cells has witnessed notable advancements in the past few years, mostly due to the development of novel materials for the active layer. The current investigations reveal the potential of nine previously unexplored molecules (TP1–TP9) designed by end group modification of TPT4F molecule. These molecules were investigated at MPW1PW91/6‐31G (d, p) with DFT and TD‐DFT approach to study the various photovoltaic and geometrical parameters. The results obtained through computations indicated improvement in the investigated parameters. The terminal group modification shifted the absorption maximum towards longer wavelength in the UV‐visible region. Highly conjugated modified acceptors reduced the band gap. The lower excitation energies increased the rate of charge transfer. The designed molecules showed improved excited state lifetime in comparison to the reference. The open circuit voltage was determined using the PTB7 polymer, which exhibited a noticeable improvement, especially in TP1 (1.70 eV), TP3 (1.75 eV), TP4 (1.68 eV), TP6 (1.85 eV), and TP7 (1.75 eV) when compared with reference (1.59 eV). Moreover, charge transfer investigations of designed molecules with PTB7 complex were performed by analyzing the concentration of charge transfer over molecular orbitals, that is, HOMO to LUMO. All of the preceding investigations targeted to achieve high‐efficiency organic cells reveal that the altered molecules can be considered effective candidates to tackle future energy problems.

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Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells

Cited by 38 publications

References 55 publications

Transition Metal-Decorated Mg₁₂O₁₂ Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Transition Metal-Decorated Mg₁₂O₁₂ Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

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Efficient designing of half-moon-shaped chalcogen heterocycles as non-fullerene acceptors for organic solar cells

Cited by 38 publications

References 55 publications

Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Designing of benzofuran‐based monomers for photodetectors through similarity analysis and library enumeration

Theoretical investigation of substituted end groups in thiophene‐phenyl‐thiophene (TPT) derivatives for high efficiency organic solar cells

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Product

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Transition Metal-Decorated Mg₁₂O₁₂ Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

Transition Metal-Decorated Mg₁₂O₁₂ Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug