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Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell.

ABSTRACT: Squaraine core based small molecules in bulk heterojunction organic solar cells have received extensive attentions due to their distinguished photochemical properties in far red and infrared domain. In this paper, combining theoretical simulations and experimental syntheses and characterizations, three major factors (fill factor, short circuit and open-cirvuit voltage) have been carried out together to achieve improvement of power conversion efficiencies of solar cells. As model material systems with D-A-D' framework, two asymmetric squaraines (CNSQ and CCSQ-Tol) as donor materials in bulk heterojunction organic solar cell were synthesized and characterized. Intensive density functional theory computations were applied to identify some direct connections between three factors and corresponding molecular structural properties. It then helps us to predict one new molecule of CCSQ'-Ox that matches all the requirements to improve the power conversion efficiency.

SUBMITTER: Chen J

PROVIDER: S-EPMC5994543 | biostudies-literature | 2018

REPOSITORIES: biostudies-literature

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Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell.

Chen Junxian J Liu Qingyu Q Li Hao H Zhao Zhigang Z Lu Zhiyun Z Huang Yan Y Xu Dingguo D

Frontiers in chemistry 20180604

Squaraine core based small molecules in bulk heterojunction organic solar cells have received extensive attentions due to their distinguished photochemical properties in far red and infrared domain. In this paper, combining theoretical simulations and experimental syntheses and characterizations, three major factors (fill factor, short circuit and open-cirvuit voltage) have been carried out together to achieve improvement of power conversion efficiencies of solar cells. As model material systems ...[more]

PMID: 29915784

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Project description:To address the increasing demand of efficient photovoltaic compounds for modern hi-tech applications, efforts have been made herein to design and explore triazatruxene-based novel donor materials with greater efficiencies. Five new molecules, namely M1-M5, were designed by structural modification of acceptor moiety (rhodanine-3-acetic acid) of well known experimentally synthesized JY05 dye (reference R), and their optoelectronic properties are evaluated to be used as donor molecules in organic solar cells. In these molecules M1-M5, triazatruxene acts as a donor unit and benzene spaced different end-capped moieties including 2-(4-(dicyanomethylene)-2-thioxothiazolidin-3-yl)acetic acid (A1), (E)-2-(4-(1-cyano-2-methoxy-2-oxoethylidene)-2-thioxothiazolidin-3-yl)acetic acid (A2), (Z)-2-(3'-ethyl-4'-oxo-2,2'-dithioxo-3',4'-dihydro-2'H,5H-[4,5'-bithiazolylidene]-3(2H)-yl)acetic acid (A3), (Z)-2-(4'-(dicyano-methylene)-3'-ethyl-2,2'-dithioxo-3',4'-dihydro-2'H,5H-[4,5'-bithiazol-ylidene]-3(2H)-yl)acetic acid (A4) and 2-((4Z,4'E)-4'-(1-cyano-2-methoxy-2-oxoethylidene)-3'-ethyl-2,2'-dithioxo-3',4'-dihydro-2'H,5H-[4,5'-bithiazolylidene]-3(2H)-yl)acetic acid (A5) respectively, as acceptor units. The electronic, photophysical and photovoltaic properties of the designed molecules M1-M5 have been compared with reference molecule R. All designed molecules exhibit reduced energy gap in the region of 1.464-2.008 eV as compared to reference molecule (2.509 eV). Frontier molecular orbital (FMO) surfaces confirm the transfer of charge from donor to acceptor units. All designed molecules M1-M5 exhibited an absorption spectrum in the visible region and they were broader as compared to that of reference R. Especially, M5 with highest λ max value 649.26 nm and lowest transition energy value 1.90 eV was accredited to the strong electron withdrawing end-capped acceptor moiety A5. The highest value of open circuit voltage (V oc) 1.02 eV with respect to HOMOdonor-LUMOBTP-4Cl was shown by M5 among all investigated molecules which was 0.15 V larger than reference molecule R. The designed molecule M5 is proven to be the best candidate for both electron and hole transport mobilities due to its smallest λ e (0.0212 eV) and λ h (0.0062 eV) values among all studied molecules.

Project description:BackgroundTitanium is a commonly used material for dental implants owing to its excellent biocompatibility, strength-to-weight ratio, corrosion resistance, lightweight nature, hypoallergenic properties, and ability to promote tissue adhesion. However, alternative materials, such as titanium alloys (Ti-Al-2 V) and zirconia, are available for dental implant applications. This study discusses the application of Density Functional Theory (DFT) in evaluating dental implant materials' mechanical properties and structural stability, with a specific focus on titanium (Ti) metal. It also discusses the electronic band structures, dynamic stability, and surface properties. Furthermore, it presents the mechanical properties of Ti metal, Ti-Al-2 V alloy, and zirconia, including the stiffness matrices, average properties, and elastic moduli. This research comprehensively studies Ti metal's mechanical properties, structural stability, and surface properties for dental implants.MethodsWe used computational techniques, such as the CASTEP code based on DFT, GGA within the PBE scheme for evaluating electronic exchange-correlation energy, and the BFGS minimization scheme for geometry optimization. The results provide insights into the structural properties of Ti, Ti-Al-2 V, and zirconia, including their crystal structures, space groups, and atomic positions. Elastic properties, Fermi surface analysis, and phonon studies were conducted to evaluate the tensile strength, yield strength, ductility, elastic modulus, Poisson's ratio, hardness, fatigue resistance, and corrosion resistance.ResultsThe findings were compared with those of Ti-Al-2 V and zirconia to assess the advantages and limitations of each material for dental implant applications. This study demonstrates the application of DFT in evaluating dental implant materials, focusing on titanium, and provides valuable insights into their mechanical properties, structural stability, and surface characteristics.ConclusionsThe findings of this study contribute to the understanding of dental implant material behavior and aid in the design of improved materials with long-term biocompatibility and stability in the oral environment.

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Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell.

Publications

Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell.

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