Journal ArticleDOI
Designing dithienothiophene (DTT)-based donor materials with efficient photovoltaic parameters for organic solar cells
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Electron-hole binding energy results indicate that the designed molecule M2 contains the highest amount of charge, which may dissociate into separate charge easily, among all the studied molecules.Abstract:
Three acceptor-donor-acceptor (A-D-A)-type small donor molecules (M1, M2 and M3) were evaluated for optoelectronic properties through density functional theory calculations These designed molecules consist of a dithieno [2,3-b:3,2-d] thiophene (DTT) donor group linked with 2-(3-methyl-4-oxothiazolidin-2-ylidine)malononitrile acceptor through three different bridge groups The effect of the donor and three different bridge spacer groups on the designed molecules for opto-electronic properties was evaluated in comparison with the reference molecule R The reorganization energies of the designed donor molecules suggest very good charge mobility property The lower value of hole mobility (λh), as compared to electron mobility (λe), revealed that the three designed molecules are best for hole mobility Frontier molecular orbital (FMO) surfaces confirm the transfer of charge from donor to acceptor unit during excitation The designed molecules show relatively low HOMO values (in the range of −219 to −236 eV), with strong absorption in UV-Visible region in the range of 459 nm to 500 nm in chloroform solvent Electron-hole binding energy results indicate that the designed molecule M2 contains the highest amount of charge, which may dissociate into separate charge easily Among all the studied molecules, the highest open circuit voltage (Voc) of 301 eV (with respect to HOMOdonor–LUMOPC61BM) was shown by M3 The open circuit voltages (Voc) of R, M1, M2 and M3 were 291 eV, 301 eV, 277 eV and 302 eV, respectivelyread more
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Journal ArticleDOI
Designing N-phenylaniline-triazol configured donor materials with promising optoelectronic properties for high-efficiency solar cells
Muhammad Yasir Mehboob,Riaz Hussain,Muhammad Usman Khan,Muhammad Usman Khan,Muhammad Adnan,Ali Umar,Muhammad Usman Alvi,Mahmood Ahmed,Muhammad Khalid,Javed Iqbal,Muhammad Nadeem Akhtar,Fatiqa Zafar,Mahrzadi Noureen Shahi +12 more
TL;DR: In this article, N-phenylaniline-based six new donor molecules (T1-T6) are quantum chemically explored and various parameters like frontier molecular orbital (FMO), density of states (DOS), transition density matrix (TDM) analysis, absorption maxima, reorganization energies of electron and hole, open circuit voltage (Voc), photophysical characteristics and charge transfer analysis have been estimated in order to understand the performance of newly designed molecules.
Journal ArticleDOI
Designing triazatruxene-based donor materials with promising photovoltaic parameters for organic solar cells
Muhammad Usman Khan,Javed Iqbal,Muhammad Khalid,Riaz Hussain,Ataualpa A. C. Braga,Munawar Hussain,Shabbir Muhammad,Shabbir Muhammad +7 more
TL;DR: In this paper, a triazatruxene-based novel donor material with greater efficiencies was designed by structural modification of acceptor moiety (rhodanine-3-acetic acid) of well known experimentally synthesized JY05 dye.
Journal ArticleDOI
Designing indenothiophene-based acceptor materials with efficient photovoltaic parameters for fullerene-free organic solar cells
Zainab Afzal,Riaz Hussain,Muhammad Usman Khan,Muhammad Usman Khan,Muhammad Khalid,Javed Iqbal,Muhammad Usman Alvi,Muhammad Adnan,Mahmood Ahmed,Muhammad Yasir Mehboob,Munawar Hussain,Chaudhary Jahrukh Tariq +11 more
TL;DR: Among all designed molecules, M5 is proven as a suitable candidate for organic solar cell applications due to better photovoltaic properties including narrow HOMO-LUMO energy gap, smallest electron mobility, highest λ max values and highest open-circuit voltage.
Journal ArticleDOI
Enhancement in Photovoltaic Properties of N,N-diethylaniline based Donor Materials by Bridging Core Modifications for Efficient Solar Cells
Riaz Hussain,Muhammad Usman Khan,Muhammad Usman Khan,Muhammad Yasir Mehboob,Muhammad Khalid,Javed Iqbal,Khurshid Ayub,Muhammad Adnan,Mahmood Ahmed,Kainat Atiq,Khalid Mahmood +10 more
Journal ArticleDOI
Designing alkoxy-induced based high performance near infrared sensitive small molecule acceptors for organic solar cells
Muhammad Ans,Mahalingavelar Paramasivam,Khurshid Ayub,Ralf Ludwig,Muhammad Nauman Zahid,Xiudi Xiao,Javed Iqbal +6 more
TL;DR: In this article, the authors have designed four new acceptor molecules namely (A1, A2, A3 and A4) for better performance in organic solar cells, which consist Alkoxy-Induced Naphtho-dithiophene core unit flanked with 2,2-ethylidene-5,6-dicyano-3-oxo-2,3-dihydroinden-1-ylidenemalononitrile (A 1), methyl-2-cyano-2.
References
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Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
A new hybrid exchange–correlation functional using the Coulomb-attenuating method (CAM-B3LYP)
TL;DR: In this article, a new hybrid exchange-correlation functional named CAM-B3LYP is proposed, which combines the hybrid qualities of B3LYP and the long-range correction presented by Tawada et al.
Journal ArticleDOI
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Jeng-Da Chai,Martin Head-Gordon +1 more
TL;DR: The re-optimization of a recently proposed long-range corrected hybrid density functional, omegaB97X-D, to include empirical atom-atom dispersion corrections yields satisfactory accuracy for thermochemistry, kinetics, and non-covalent interactions.
Journal Article
Long-Range Corrected Hybrid Density Functionals with Damped Atom-Atom Dispersion Corrections
TL;DR: Chai and Head-Gordon as discussed by the authors proposed a long-range corrected (LC) hybrid density functional with Damped Atom-Atom Dispersion corrections, which is called ωB97X-D.
Journal ArticleDOI
Conjugated polymer-based organic solar cells
TL;DR: This review gives a general introduction to the materials, production techniques, working principles, critical parameters, and stability of the organic solar cells, and discusses the alternative approaches such as polymer/polymer solar cells and organic/inorganic hybrid solar cells.
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