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BETA
Eliasson, Bertil
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Publications (10 of 50) Show all publications
Revoju, S., Biswas, S., Eliasson, B. & Sharma, G. D. (2018). Asymmetric triphenylamine–phenothiazine based small molecules with varying terminal acceptors for solution processed bulk-heterojunction organic solar cells. Physical Chemistry, Chemical Physics - PCCP, 20(9), 6390-6400
Open this publication in new window or tab >>Asymmetric triphenylamine–phenothiazine based small molecules with varying terminal acceptors for solution processed bulk-heterojunction organic solar cells
2018 (English)In: Physical Chemistry, Chemical Physics - PCCP, ISSN 1463-9076, E-ISSN 1463-9084, Vol. 20, no 9, p. 6390-6400Article in journal (Refereed) Published
Abstract [en]

Three compounds consisting of the electron-donating triphenylamine–phenothiazine conjugate backbone and each of the electron-withdrawing groups 3-ethylrhodanine, malononitrile and 1,3-indandione have been synthesized and used as donors in blends with [6,6]-phenyl-C70-butyric acid methyl ester (PC71BM) for organic solar cell devices. After improvements of the active layer structure by a selected donor-to-acceptor weight ratio and a two-step solvent and thermal annealing, the organic solar cells showed power conversion efficiency (PCE) values in the range of 4.79–7.25%. The highest PCE was obtained for the bulk heterojunction device with the indandione compound, which can be attributed to its better absorption profile, higher crystallinity, more balanced electron and hole transport, higher charge collection efficiency and reduced recombination, in comparison with the photovoltaic cells from the other two compounds. DFT-calculated characteristics, absorption spectra and cyclic voltammetry of the compounds, along with X-ray diffraction patterns of the blend films, are used to validate the photovoltaic results.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2018
Keywords
Organic solar cell, asymmetric small molecule donor, charge-transfer compound, bulk heterojunction, solvent annealing, thermal annealing, electron acceptor, power conversion efficiency
National Category
Organic Chemistry Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:umu:diva-144464 (URN)10.1039/C7CP08653A (DOI)000429280100040 ()29441385 (PubMedID)
Available from: 2018-02-03 Created: 2018-02-03 Last updated: 2018-06-09Bibliographically approved
Zara, Z., Iqbal, J., Iftikhar, S., Khan, S.-D. U., Haider, S., Eliasson, B. & Ayub, K. (2018). Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells. Computational and Theoretical Chemistry, 1142, 45-56
Open this publication in new window or tab >>Designing dibenzosilole and methyl carbazole based donor materials with favourable photovoltaic parameters for bulk heterojunction organic solar cells
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2018 (English)In: Computational and Theoretical Chemistry, ISSN 2210-271X, E-ISSN 2210-2728, Vol. 1142, p. 45-56Article in journal (Refereed) Published
Abstract [en]

Five new Acceptor-Donor-Acceptor (A-D-A) type small donor molecules (M1-M5) namely; Dimethyl cyanoacetate terthiophene di(methylthiophene) dibenzosilole (DMCAO3TBS) (M1), Dimelononitrile terthiophene di(methylthiophene) dibenzosilole (DMCNTBS) (M2), Dimethyl rhodanine terthiophene di(methylthiophene) dibenzosilole (DMRTBS) (M3), Dimelanonitrile terthiophene di(methylthiophene) methyl carbazole (DMCNTCz) (M4) and Dimethyl rhodanine terthiophene di(methylthiophene) methyl carbazole (DMRTCz) (M5) were designed and theoretically explored their electronic, photophysical and geometrical properties via DFT best functional MPW1PW91/6-311G (d,p) with respect to reference molecules Dioctyl cyanoacetate terthiophene di(octylthiophene) dioctylfluorene (DCAO3TF) (Ra) and Dioctyl cyanoacetate terthiophene di(octylthiophene) octylcarbazole (DCAO3TCz) (Rb). Among the designed donor molecules (M1-M5), M2 and M4 represented lowest band gap value (2.480 eV and 2.47 eV) with distinctive broad absorption peak at 598 nm and 601 nm in chloroform. Theoretically estimated reorganization energies of these molecules recommended excellent property of charge mobility. The designed donor molecules (M1-M5), demonstrated lower λe value with reference to their λh, showing that these molecules could be ideal candidates for the transfer of electron while M2 and M4 were found to be best molecules having lowest λe (0.006 eV and 0.005 eV respectively). Additionally the Voc of M2 and M4 are 2.01 eV and 1.85 eV respectively with respect to PCBM.

Place, publisher, year, edition, pages
Elsevier, 2018
Keywords
Absorption, Dibenzosilole, Computational chemistry, Methyl carbazole, Reorganization energy
National Category
Physical Chemistry
Identifiers
urn:nbn:se:umu:diva-153122 (URN)10.1016/j.comptc.2018.09.001 (DOI)000447572000007 ()2-s2.0-85053075278 (Scopus ID)
Available from: 2018-11-12 Created: 2018-11-12 Last updated: 2018-11-12Bibliographically approved
Revoju, S., Biswas, S., Eliasson, B. & Sharma, G. D. (2018). Effect of acceptor strength on optical, electrochemical and photovoltaic properties of phenothiazine-based small molecule for bulk heterojunction organic solar cells. Dyes and pigments, 149, 830-842
Open this publication in new window or tab >>Effect of acceptor strength on optical, electrochemical and photovoltaic properties of phenothiazine-based small molecule for bulk heterojunction organic solar cells
2018 (English)In: Dyes and pigments, ISSN 0143-7208, E-ISSN 1873-3743, Vol. 149, p. 830-842Article in journal (Refereed) Published
Abstract [en]

Two new acceptor–π(donor)–donor–π(donor)-acceptor small molecules SM1 and SM2 with benzodithiophene (BDT) donor core unit linked via phenothiazine (PTZ) donor units with 1,3–indanedione and malononitrile end capping units, respectively, have been designed and synthesized and used as electron donor along with PC71BM as acceptor for solution-processed bulk heterojunction organic solar cells. The influence of these end-capping groups on their thermal, optical, electrochemical properties and photovoltaic performance was investigated. After the optimization of the donor to acceptor weight ratio and solvent vapor annealing, the organic solar cells based on SM1:PC71BM and SM2:PC71BM active layers showed the power conversion efficiency (PCE) of 6.20% and 7.45%, respectively. Hence, the end-capping acceptor units for the two small molecules revealed a significant influence on the PCE of the organic solar cells, which resulted from differences in film absorption, molecular packing and charge transport properties.

Place, publisher, year, edition, pages
Elsevier, 2018
Keywords
Small molecule donors, Bulk heterojunction solar cells, Solvent vapor annealing, Power conversion efficiency
National Category
Physical Chemistry
Identifiers
urn:nbn:se:umu:diva-143018 (URN)10.1016/j.dyepig.2017.11.048 (DOI)000423246900101 ()
Available from: 2017-12-14 Created: 2017-12-14 Last updated: 2018-06-09Bibliographically approved
Manzoor, F., Iqbal, J., Zara, Z., Eliasson, B., Mahr, M. S. & Ayub, K. (2018). Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole- and Dithiophene-Based Donor Materials for Organic Solar Cells. ChemistrySelect, 3(5), 1593-1601
Open this publication in new window or tab >>Theoretical Calculations of the Optical and Electronic Properties of Dithienosilole- and Dithiophene-Based Donor Materials for Organic Solar Cells
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2018 (English)In: ChemistrySelect, ISSN 2365-6549, Vol. 3, no 5, p. 1593-1601Article in journal (Refereed) Published
Abstract [en]

Six Acceptor-Donor-Acceptor (A-D-A) types molecules with dimethyl dithieno[3, 2-b:2',3'-d]silole) -2,6-diyl (DTS) (M-1-M-3) and dimethyl cyclopenta [2, 1-b;3,4-b]-dithiophene (CPDT) (M-4-M-6) core flanged by different acceptor units through methylthiophene bridge are evaluated as donor materials for photovoltaic applications. The photovoltaic properties of M-1-M-3 and M-4-M-6 are compared with standard RaRc and R-b,R-d respectively. Geometry optimization was performed with CAM-B3LYP/6-31G (d) level of theory. TD-CAM-B3LYP has been employed for the estimation of excited state properties of the molecules. M-1, M-2, M-3 and M-4, M-5, M-6 symbolized suitable frontier molecular orbital's (FMO's) energy levels with broad absorption spectra. The electron withdrawing substituents impart red shift in absorption spectra along with good consistancy of designed donor molecules. Reorganization energies of donor molecules (M-1-M-6) showed ideal properties of charge mobility. M-1 and M-4 illustrated lowest le values as compared to lambda(h), thus dictated that designed donor molecules are of good choice for their electron donating ability. Furthermore, M-2 and M-6 demonstrated shortest Eg of 3.7 and 3.72 eV among HOMO and LUMO energy levels.

Place, publisher, year, edition, pages
Wiley - V C H Verlag GmbH, 2018
Keywords
Acceptor-donor-acceptor type molecules, Density functional theory, Dithiophene, Dithienosilole, ontier molecular orbital, Organic solar cell
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:umu:diva-145141 (URN)10.1002/slct.201703086 (DOI)000424334300037 ()
Available from: 2018-03-05 Created: 2018-03-05 Last updated: 2018-06-09Bibliographically approved
Irfan, M., Eliason, B., Mahr, M. S. & Iqbal, J. (2018). Tuning the Optoelectronic Properties of Naphtho-Dithiophene-Based A-D-A Type Small Donor Molecules for Bulk Hetero-Junction Organic Solar Cells. ChemistrySelect, 3(8), 2352-2358
Open this publication in new window or tab >>Tuning the Optoelectronic Properties of Naphtho-Dithiophene-Based A-D-A Type Small Donor Molecules for Bulk Hetero-Junction Organic Solar Cells
2018 (English)In: ChemistrySelect, ISSN 2365-6549, Vol. 3, no 8, p. 2352-2358Article in journal (Refereed) Published
Abstract [en]

Four acceptor-donor-acceptor (A-D-A) type small molecules using naphtho-dithiophene as central building block, trithiophene as -bridges, malononitrile and 2-Thioxo-thiazolidin-4-one as end acceptor groups were designed by using density functional theory (DFT) and investigated as donor materials for organic solar cells (OSCs). The effects of end acceptor groups on absorption, charge transport, morphology, energy level and photovoltaic properties of the molecules were investigated and compared with reference molecule (R1= NDTP-CNCOO). These designed molecules showed relatively low HOMO levels of -5.46 to -5.56eV, strong absorption between 440-650nm by using chloroform as solvent. The designed donor molecules have an excellent electron mobility from 0.0161 to 0.0201V, hole mobility from 0.0275 to 0.0307V and open circuit voltage (Voc) from 1.76 to 1.86V. This study revealed that the designed donor materials are suitable and recommended for high performance organic solar cell devices.

Place, publisher, year, edition, pages
John Wiley & Sons, 2018
Keywords
A-D-A, DFT, TD-DFT, naphtho-dithiophene, organic solar cell, photovoltaic properties, small molecule
National Category
Chemical Sciences
Identifiers
urn:nbn:se:umu:diva-147364 (URN)10.1002/slct.201702764 (DOI)000426495600022 ()
Available from: 2018-05-03 Created: 2018-05-03 Last updated: 2018-06-09Bibliographically approved
Sahar, A., Ali, S., Hussain, T., Irfan, M., Eliasson, B. & Iqbal, J. (2018). UV absorbers for cellulosic apparels: A computational and experimental study. Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, 188, 355-361
Open this publication in new window or tab >>UV absorbers for cellulosic apparels: A computational and experimental study
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2018 (English)In: Spectrochimica Acta Part A - Molecular and Biomolecular Spectroscopy, ISSN 1386-1425, E-ISSN 1873-3557, Vol. 188, p. 355-361Article in journal (Refereed) Published
Abstract [en]

Two triazine based Ultra Violet (UV) absorbers Sulfuric acid mono-(2-{4-[4-chloro-6-(4-{4-chloro-6-[4-(2-sulfooxy-ethanesulfonyl)-phenylamino]-[1,3,5] triazin-2-ylamino-phenylamino)-[1,3,5]triazin-2-ylamino]-benzenesulfonyl}-ethyl) ester (1a) and 4-{4-chloro-6-[4-(2-sulfooxy-ethanesulfonyl)-phenylamino]-[1,3,5] triazin-2-ylamino}-2-[4-chloro-6-(2-sulfooxy-ethanesulfonyl)-[1,3,5]triazin-2-ylamino]-benzenesulfonic acid (2a) with different substituents were designed computationally. The influence of different substituents on the electrochemical properties and UV spectra of the absorbers was investigated. The presence of electron deficient unit in 1a to the molecular core significantly reduces the LUMO levels and energy gap. The designed absorbers were synthesized via condensation reaction and characterized by UV–Vis, FT-IR, MS studies. The performance of synthesized compounds as UV absorbers and their fastness properties were assessed by finishing the cotton fabric through exhaust method at different concentration and results appeared in good range.

Place, publisher, year, edition, pages
Elsevier, 2018
Keywords
Solar radiations, Substituents effect, UV absorbers, DFT, HOMO-LUMO, Condensation reaction
National Category
Organic Chemistry
Identifiers
urn:nbn:se:umu:diva-151195 (URN)10.1016/j.saa.2017.07.037 (DOI)000412608600050 ()28753529 (PubMedID)2-s2.0-85025440646 (Scopus ID)
Available from: 2018-09-04 Created: 2018-09-04 Last updated: 2018-09-04Bibliographically approved
Zara, Z., Iqbal, J., Ayub, K., Irfan, M., Mahmood, A., Khera, R. A. & Eliasson, B. (2017). A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds. Journal of Molecular Structure, 1149, 282-298
Open this publication in new window or tab >>A comparative study of DFT calculated and experimental UV/Visible spectra for thirty carboline and carbazole based compounds
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2017 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1149, p. 282-298Article in journal (Refereed) Published
Abstract [en]

A comparative study of UV/Visible spectra of carboline and carbazole derivatives was conducted by employing the Density Functional Theory (DFT) approach. In this study, the geometries of ground and excited states, excitation energy and absorption spectra were estimated by using seven different DFT functional; CAM-B3LYP, B3LYP, MPW1PW91, PBE, B3PW91, WB97XD and HSE06 with 6-31G basis set. Moreover, five different basis sets 3-21G, 6-31G, DGDZVP, DGTZVP and SDD were also investigated with the CAM-B3LYP and WB97XD functional to take out the best combination of functional and basis set. CAM-B3LYP/6-31G and WB97XD/DGDZVP combination were found to have closest agreement with the experimental values of 13-carboline derivatives and carbazole derivatives, respectively. This study provided an insight about the electronic characteristics of the selected compounds and provided an effective tool for developing and designing the better UV absorber compounds.

Place, publisher, year, edition, pages
Elsevier, 2017
Keywords
Benchmarking, Carboline, Carbazole UV/Vis spectra, DFT, Density of states, Geometry optimization
National Category
Physical Chemistry
Identifiers
urn:nbn:se:umu:diva-141785 (URN)10.1016/j.molstruc.2017.07.093 (DOI)000413387300031 ()
Available from: 2017-11-29 Created: 2017-11-29 Last updated: 2018-06-09Bibliographically approved
Sahar, ., Bari, A., Irfan, M., Zara, Z., Eliasson, B., Ayub, K. & Iqbal, J. (2017). Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT). Journal of Molecular Structure, 1143, 8-19
Open this publication in new window or tab >>Benchmark study of bond dissociation energy of Si-X (X=F, Cl, Br, N, O, H and C) bond using density functional theory (DFT)
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2017 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1143, p. 8-19Article in journal (Refereed) Published
Abstract [en]

A benchmark study of Bond Dissociation Energies (BDEs) of various chemical bonds is carried out by Density Functional theory (DFT) method. The aim of the present research study was to find out the best suited functional and basis set to calculate BDEs of selected bonds of silicon with halogens (F, Cl, Br), N, H, C and O. Six different functionals (CAM/B3LYP, B3LYP, B3PW91, PBEPBE, TPSSTPSS) were applied on 36 molecules of different nature. Furthermore, six different basis sets 3-21G, aug-cc-pVTZ, 6-31G, aug-cc-pVDZ, DGDZVP and DGDZVP2 were also applied on these molecules with the best suited functional CAM/B3LYP. After rigorous effort it can be safely said that the best basis set for calculating BDEs for Si H, Si-C, Si-N bonds using CAM-B3LYP functional is 3-21G and for Si-halogens,aug-cc-pVTZ was found to be best basis set.

Place, publisher, year, edition, pages
Elsevier, 2017
Keywords
Bond dissociation energy, DFT, Benchmarking, Si-X, Geometry optimization
National Category
Physical Chemistry
Identifiers
urn:nbn:se:umu:diva-137603 (URN)10.1016/j.molstruc.2017.04.066 (DOI)000403122700002 ()
Available from: 2017-07-10 Created: 2017-07-10 Last updated: 2018-06-09Bibliographically approved
Irfan, M., Iqbal, J., Eliasson, B., Ayub, K., Rana, U. A. & Khan, S.-D. U. (2017). Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach. Journal of Molecular Structure, 1130, 603-616
Open this publication in new window or tab >>Benchmark study of UV/Visible spectra of coumarin derivatives by computational approach
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2017 (English)In: Journal of Molecular Structure, ISSN 0022-2860, E-ISSN 1872-8014, Vol. 1130, p. 603-616Article in journal (Refereed) Published
Abstract [en]

A benchmark study of UV/Visible spectra of Simple coumarins and Furanocoumarins derivatives was conducted by employing the Density Functional Theory (DFT) and Time Dependent Density Functional Theory (TD-DFT) approaches. In this study the geometries of ground and excited states, excitation energy and absorption spectra were estimated by using the DFT functional CAM-B3LYP, WB97XD, HSEH1PBE, MPW1PW91 and TD-B3LYP with 6-31 + G (d,p) basis set. CAM-B3LYP functional was found to have close agreement with the experimental values of Furranocoumarin class of coumarins while MPW1PW91 gave close results for simple coumarins. This study provided an insight about the electronic characteristics of the selected compounds and provided an effective tool for developing and designing the better UV absorber compounds.

Keywords
Benchmarking, Coumarin, UV/Vis spectra, DFT, Density of states, Geometry optimization
National Category
Physical Chemistry
Identifiers
urn:nbn:se:umu:diva-130439 (URN)10.1016/j.molstruc.2016.11.026 (DOI)000390731800071 ()
Available from: 2017-02-02 Created: 2017-01-20 Last updated: 2018-06-09Bibliographically approved
Irfan, M., Iqbal, J., Sadaf, S., Eliasson, B., Rana, U. A., Ud-din Khan, S. & Ayub, K. (2017). Design of donor-acceptor-donor (D-A-D) type small molecule donor materials with efficient photovoltaic parameters. International Journal of Quantum Chemistry, 117(10), Article ID e25363.
Open this publication in new window or tab >>Design of donor-acceptor-donor (D-A-D) type small molecule donor materials with efficient photovoltaic parameters
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2017 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 117, no 10, article id e25363Article in journal (Refereed) Published
Abstract [en]

Four Donor-Acceptor-Donor (D-A-D) type of donor molecules (M1-M4) with triphenylamine (TPA) as donor moiety, thiophene as bridge, and thiazolothiazole as acceptor unit were designed and its photovoltaic parameters were equated with reference molecule R. DFT functional CAM-B3LYP/6-31G (d,p) was found best for geometry optimization and TD-CAM-B3LYP/6-31G (d,p) was found suitable for excited state calculations. Among designed donor molecules, M4 manifests suitable lowest band gap of 4.73 eV, frontier molecular orbital energy levels as well as distinctive broad absorption of 455.3 nm due to the stronger electron withdrawing group. The electron-withdrawing substituents contribute to red shifts of absorption spectra and better stabilities for designed molecules. The theoretically determined reorganization energies of designed donor molecules suggested excellent charge mobility property. The lower (e) values in comparison with (h) illustrated that these four donor materials would be ideal for electron transfer and M4 would be best amongst the investigated molecules with lowest (e) of 0.0177. Furthermore, the calculated Voc of M4 is 2.04 V with respect to PC60BM (phenyl-C61-butyric acid methyl ester). This study revealed that the designed donor materials are suitable and recommended for high performance organic solar cell devices.

Place, publisher, year, edition, pages
WILEY, 2017
Keywords
CAM-B3LYP, donor, frontier molecular orbital, organic solar cell, thiazolothiazole, thiophene, triphenylamine
National Category
Theoretical Chemistry Condensed Matter Physics
Identifiers
urn:nbn:se:umu:diva-134197 (URN)10.1002/qua.25363 (DOI)000398571800003 ()
Available from: 2017-06-22 Created: 2017-06-22 Last updated: 2018-06-09Bibliographically approved
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