Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells

Zara, Zeenat; Iqbal, Javed; Iftikhar, Sadaf; Khan, Salah Ud‐Din; Haider, Sajjad; Eliasson, Bertil; Ayub, Khurshid

doi:10.1016/j.comptc.2018.09.001

Cited by 7 publications

(3 citation statements)

References 48 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…TiO 2 NPs are white solids and considered technologically crucial due to their various properties [8,9] such as ease of synthesis, good tensile strength [10,11] adequate biocompatibility [12], antibacterial activity [13], and photocatalytic activity [11]. TiO 2 NPs are widely used as catalyst supports in biomedicine, water and air purification [14], pigments [14], cosmetics, solar cells [15], and tissue engineering [16][17][18]. ZrO 2 was first introduced in 1789 by Martin Heinrich Klaproth.…”

Section: Introductionmentioning

confidence: 99%

Influence of the Physical Inclusion of ZrO2/TiO2 Nanoparticles on Physical, Mechanical, and Morphological Characteristics of PMMA-Based Interim Restorative Material

Alrahlah

Khan

Vohra

et al. 2022

BioMed Research International

Self Cite

View full text Add to dashboard Cite

Polymethyl methacrylate (PMMA) is often used in restorative dentistry for its easy fabrication, aesthetics, and low cost for interim restorations. However, poor mechanical properties to withstand complex masticatory forces are a concern for clinicians. Therefore, this study aimed to modify a commercially available PMMA-based temporary restorative material by adding TiO2 and ZrO2 nanoparticles in different percentages as fillers and to investigate its physio-mechanical properties. Different percentages (0, 0.5, 1.5, and 3.0 wt%) of TiO2 and ZrO2 nanoparticles were mixed with the pristine PMMA resin (powder to liquid ratio: 1 : 1) and homogenized using high-speed mixer. The composites obtained were analyzed for their flexural strength (F.S.), elastic modulus (E.M.), Vickers hardness (H.V.), surface roughness Ra, morphology and water contact angle (WCA). The mean average was determined with standard deviation (SD) to analyze the results, and a basic comparison test was conducted. The results inferred that adding a small amount (0.5 wt%) of TiO2 and ZrO2 nanoparticles (NPs) could significantly enhance the physio-mechanical and morphological characteristics of PMMA interim restorations. EM and surface hardness increased with increasing filler content, with 3.0 wt.% ZrO2 exhibiting the highest EM (3851.28 MPa), followed by 3.0 wt.% TiO2 (3632.34 MPa). The WCA was significantly reduced from 91.32 ± 4.21 ° (control) to 66.30 ± 4.23 ° for 3.0 wt.% ZrO2 and 69.88 ± 3.55 ° for 3.0 wt.% TiO2. Therefore, TiO2 and ZrO2 NPs could potentially be used as fillers to improve the performance of PMMA and similar interim restorations.

show abstract

Section: Introductionmentioning

confidence: 99%

Influence of the Physical Inclusion of ZrO2/TiO2 Nanoparticles on Physical, Mechanical, and Morphological Characteristics of PMMA-Based Interim Restorative Material

Alrahlah

Khan

Vohra

et al. 2022

BioMed Research International

Self Cite

View full text Add to dashboard Cite

show abstract

“…The charge transfer and excitation process must be carried out in this orientation. Planarity plays a crucial role in efficient charge transfer between both molecules because planarity permits molecules to pack more firmly for more excellent crystallinity and leads to greater CT. 103 The W1 acceptor molecule is selected due to its lowest band gap, maximum absorption, less binding energy, and less excitation energy for an efficient charge transfer in a polymer donor–acceptor complex. Charge circulation and electronic structure patterns were calculated at the B3LYP/6-31G(d,p) level of DFT.…”

Section: Resultsmentioning

confidence: 99%

Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A₂–D–A₁–D–A₂-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells

Noor,

Waqas,

Shaban

et al. 2024

ACS Omega

View full text Add to dashboard Cite

Nonfullerene-based organic solar cells can be utilized as favorable photovoltaic and optoelectronic devices due to their enhanced life span and efficiency. In this research, seven new molecules were designed to improve the working efficiency of organic solar cells by utilizing a terminal acceptor modification approach. The perceived A 2 −D−A 1 −D−A 2 configuration-based molecules possess a lower band gap ranging from 1.95 to 2.21 eV compared to the pre-existing reference molecule (RW), which has a band gap of 2.23 eV. The modified molecules also exhibit higher λ max values ranging from 672 to 768 nm in the gaseous and 715− 839 nm in solvent phases, respectively, as compared to the (RW) molecule, which has λ max values at 673 and 719 nm in gas and chloroform medium, respectively. The ground state geometries, molecular planarity parameter, and span of deviation from the plane were analyzed to study the planarity of all of the molecules. The natural transition orbitals, the density of state, molecular electrostatic potential, noncovalent interactions, frontier molecular orbitals, and transition density matrix analysis of all studied molecules were executed to validate the optoelectronic properties of these molecules. Improved charge mobilities and dipole moments were observed, as newly designed molecules possessed lower internal reorganization energies. The open circuit voltage (V oc ) of W4, W5, W6, and W7 among newly designed molecules was improved as compared to the reference molecule. These results elaborate on the superiority of these novel-designed molecules over the pre-existing (RW) molecule as potential blocks for better organic solar cell applications.

show abstract

“…Even though many SMDs have been studied theoretically for applying BHJ OSCs, there has been no report regarding IIG-containing SMDs. In this context, we have selected several electron-rich groups including benzo[1,2- b :4,5- b ′]dithiophene (BDT), − 4,8-dimethoxybenzo[1,2- b :4,5- b ′]dithiophene (DMBDT), dithieno[2,3- b :2′,3′- e ]pyridine (PyDT) , fluorene (Flu), , carbazole (Cbz), , dibenzo[ b , d ]silole (DBSi), cyclopenta[2,1- b :3,4- b ′]dithiophene (CPDT), , dithieno[3,2- b :2′,3′- d ]pyrrole (PDT), dithieno[3,2- b :2′,3′- d ]thiophene (TDT), − dithieno[3,2- b :2′,3′- d ]silole (SiDT), , indacenodithiophene (IDT), pyrroloindacenodithiophene (PIDT), and silaindacenodithiophene (SiIDT), , linked with electron-withdrawing isoindigo group to design a series of donor molecules for BHJ OSCs. The molecular design follows the D 2 –A–D 1 –A–D 2 and D 2 –A–π–D 1 –π–A–D 2 configurations.…”

Section: Introductionmentioning

confidence: 99%

Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications in Combination with Nonfullerene Acceptors

Karuppusamy,

Panneer,

Varathan

et al. 2024

J. Phys. Chem. A

View full text Add to dashboard Cite

The development of small-molecule organic solar cells with the required efficiency depends on the information obtained from molecular-level studies. In this context, 39 small-molecule donors featuring isoindigo as an acceptor moiety have been meticulously crafted for potential applications in bulk heterojunction organic solar cells. These molecules follow the D 2 −A−D 1 −A− D 2 and D 2 −A−π−D 1 −π−A−D 2 framework. Similar molecules considered in the previous experimental study (molecules R1 ((3E,3″E)-6,6″-(benzo[1,2-b:4,5-b′]dithiophene-2,6-diyl)bis(1,1′-dimethyl-[3,3′-biindolinylidene]-2,2′-dione)) and R2 ((3E,3″E)-6,6″-(4,8-dimethoxybenzo[1,2-b:4,5-b′]dithiophene-2,6-diyl)bis(1,1′-dimethyl-[3,3′-biindolinylidene]-2,2′-dione))) have been chosen as reference molecules.Molecules with and without π-spacers have been considered to understand the impact of the length of the π-spacer on intramolecular charge-transfer transitions and absorption properties. A detailed investigation is carried out to establish the relationship between the structure and photovoltaic parameters using density functional theory and time-dependent density functional theory methods. The newly developed molecules exhibit better electronic, excited-state, and charge transport properties than the reference molecules. Additionally, model donor−acceptor interfaces are constructed by integrating the designed donor molecules with fullerene/nonfullerene acceptors. The electronic and excited-state properties of these interfaces are rigorously evaluated. Results elucidate that the donor comprising of isoindigo−bithiophene−pyrroloindacenodithiophene (IIG−T 2 −PIDT) emerges as a promising candidate for bulk heterojunction solar cells based on nonfullerene acceptors. This research provides systematic design strategies for the development of small-molecule donors for organic solar cells.

show abstract

Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells

Cited by 7 publications

References 48 publications

Influence of the Physical Inclusion of ZrO2/TiO2 Nanoparticles on Physical, Mechanical, and Morphological Characteristics of PMMA-Based Interim Restorative Material

Influence of the Physical Inclusion of ZrO2/TiO2 Nanoparticles on Physical, Mechanical, and Morphological Characteristics of PMMA-Based Interim Restorative Material

Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A₂–D–A₁–D–A₂-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells

Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications in Combination with Nonfullerene Acceptors

Contact Info

Product

Resources

About

Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells

Cited by 7 publications

References 48 publications

Influence of the Physical Inclusion of ZrO2/TiO2 Nanoparticles on Physical, Mechanical, and Morphological Characteristics of PMMA-Based Interim Restorative Material

Influence of the Physical Inclusion of ZrO2/TiO2 Nanoparticles on Physical, Mechanical, and Morphological Characteristics of PMMA-Based Interim Restorative Material

Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A2–D–A1–D–A2-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells

Design of Isoindigo-Based Small-Molecule Donors for Bulk Heterojunction Organic Solar Cell Applications in Combination with Nonfullerene Acceptors

Contact Info

Product

Resources

About

Designing Thieno[3,4-c]pyrrole-4,6-dione Core-Based, A₂–D–A₁–D–A₂-Type Acceptor Molecules for Promising Photovoltaic Parameters in Organic Photovoltaic Cells