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BETA
Eliasson, Bertil
Alternative names
Publications (10 of 54) Show all publications
Yadagiri, B., Narayanaswamy, K., Revoju, S., Eliasson, B., Sharma, G. D. & Singh, S. P. (2019). An all-small-molecule organic solar cell derived from naphthalimide for solution-processed high-efficiency nonfullerene acceptors. Journal of Materials Chemistry C, 7(3), 709-717
Open this publication in new window or tab >>An all-small-molecule organic solar cell derived from naphthalimide for solution-processed high-efficiency nonfullerene acceptors
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2019 (English)In: Journal of Materials Chemistry C, ISSN 2050-7526, E-ISSN 2050-7534, Vol. 7, no 3, p. 709-717Article in journal (Refereed) Published
Abstract [en]

Two small molecules BYG-1 and BYG-2 with fluorene donor and benzothiadiazole acceptor units connected to the terminal naphthamide group via ethyne linker were designed and synthesized. In this work we have discussed the effect of fluorine atoms connected with electron withdrawing benzothiadiazole unit to the fluorene core (BYG-1). In this study, we have fabricated solar cells with small-molecular donor and acceptor materials in the device architecture of bulk-heterojunction, using highly conjugated BYG-1 and BYG-2 as electron acceptors along with an appropriate small molecule donor (SMD). After improving the device architecture of the active layer using a suitable donor-to-acceptor weight ratio with solvent vapour annealing, we achieved power conversion efficiencies of 8.67% and 7.12% for BYG-1 and BYG-2, respectively. The superior photovoltaic performance of the fluorine-substituted BYG-1 can be attributed to its higher crystallinity, more balanced charge transport mobilities and efficient exciton dissociation.

Place, publisher, year, edition, pages
Royal Society of Chemistry, 2019
National Category
Physical Chemistry
Identifiers
urn:nbn:se:umu:diva-156893 (URN)10.1039/c8tc05692g (DOI)000458780300026 ()
Available from: 2019-03-11 Created: 2019-03-11 Last updated: 2019-03-11Bibliographically approved
Revoju, S., Biswas, S., Eliasson, B. & Sharma, G. D. (2019). Phenothiazine-based small molecules for bulk heterojunction organic solar cells: Variation of side-chain polarity and length of conjugated system. Organic electronics, 232-242
Open this publication in new window or tab >>Phenothiazine-based small molecules for bulk heterojunction organic solar cells: Variation of side-chain polarity and length of conjugated system
2019 (English)In: Organic electronics, ISSN 1566-1199, E-ISSN 1878-5530, p. 232-242Article in journal (Other academic) Published
Abstract [en]

Three small molecules denoted SM1, SM2 and SM3, with the phenothiazine donor moiety connected to benzothiadiazole and 3-ethylrhodanine acceptor units through thiophene π-linkers have been synthesized for use in organic solar cells with PC71BM as electron acceptor. SM1 has a 2-ethylhexyl group at the phenothiazine nitrogen, while SM2 and SM3have a 2-(2-methoxyethoxy)ethyl group at that N. Opto-electronic and dielectric properties, charge carrier mobilities, morphology of active layers, and photovoltaic properties were investigated in detail. The three molecules have wide absorption bands with high molar absorption coefficients and relatively low HOMO levels (−5.21 to −5.27 eV). Compared with the N-alkylated SM1, both SM2 and SM3 exhibit red-shifts of the long-wavelength absorption band in thin films, and show enhanced crystallinity in thin films with smaller stacking distances, higher hole mobility, and higher dielectric constant. After solvent vapourannealing, the power conversion efficiencies (PCEs) were significantly improved for the solar cell devices, from 1.69 to 3.95% for SM1, 2.78–6.62% for SM2 and 3.22–7.16% for SM3. This increase in PCEs was due to the enhancement in Jsc and FF attributed to the formation of nanoscale domains of donor and acceptor resulting in efficient charge separation, balanced charge transport and suppressed charge recombination. These results demonstrate that use of an oxygen-containing side chain, in conjunction with alkyl side chains for solubility during solar cell processing, is an alternative and effective strategy for achieving high-performance small molecule donor materials.

Place, publisher, year, edition, pages
Elsevier, 2019
Keywords
Organic solar cell, Small molecule donor, Bulk heterojunction, Solvent annealing, Power conversion efficiency, Dielectric constant
National Category
Chemical Sciences Organic Chemistry Condensed Matter Physics
Identifiers
urn:nbn:se:umu:diva-144478 (URN)10.1016/j.orgel.2018.11.024 (DOI)000453572400034 ()
Funder
Knut and Alice Wallenberg Foundation, KAW 2011.0055The Kempe Foundations
Note

Originally included in thesis in manuscript form 

Available from: 2018-02-03 Created: 2018-02-03 Last updated: 2019-01-10Bibliographically approved
Ans, M., Iqbal, J., Ayub, K., Ali, E. & Eliasson, B. (2019). Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells. Materials Science in Semiconductor Processing, 94, 97-106
Open this publication in new window or tab >>Spirobifluorene based small molecules as an alternative to traditional fullerene acceptors for organic solar cells
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2019 (English)In: Materials Science in Semiconductor Processing, ISSN 1369-8001, E-ISSN 1873-4081, Vol. 94, p. 97-106Article in journal (Refereed) Published
Abstract [en]

Four new three-dimensional (3D) acceptor-acceptor-donor (A-A-D) type of small molecule acceptors (Ml, M2, M3 and M4) were designed for better optoelectronic properties in organic solar cells. These molecules contain spirobifluorene as a 3D core unit, flanked with 2,1,3- benzothiadiazole (BT) units linked with the end-capped acceptor groups 2-(4-oxo-4,5-dihydrocyclopenta-b-thiophene-6-ylidene)malononitrile (M1), 2-(3-oxo-2,3-dihydro-1H-indene-1-indene-1-ylidene)malononitrile (M2), 2-(5,6-difluoro-3-oxo-2,3-dihydroindene-1-ylidene) malononitrile (M3) and 2-(5,6-dimethyl-3-oxo-2,3-dihydroindene-1-ylidene)malononitrile (M4). The optoelectronic properties of M1 -M4 were compared with the well-known reference molecule R, which has the same central BT-spirobifluorene-BT structure as Ml-M4 but is end-capped with the 2-(2-dicyanomethylene)-3-ethyl-4-oxo-thiazolidin-5-ylidenemethyl group. Among these molecules, M3 has the most appropriate frontier molecular orbital diagram for optoelectronic properties as deduced from MPW1PW91 calculations and also shows the maximum absorption peak at longest wavelength (569 nm) by TD-MPW1PW91 calculations with a polarizable continuum model for chloroform solution. These properties are due to the strong electron-withdrawing end-capped acceptor group which causes a red shift in the absorption spectrum. Computed reorganization energies indicate that the electron mobilities for M1-M4 are higher compared to that of reference R.

Place, publisher, year, edition, pages
Elsevier, 2019
Keywords
Spirobifluorene, 2, 1, 3-benzothiadiazole, Non-fullerene acceptor, Density functional theory, Density of states, Transition density matrix
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:umu:diva-156853 (URN)10.1016/j.mssp.2019.01.039 (DOI)000458507800013 ()
Available from: 2019-04-15 Created: 2019-04-15 Last updated: 2019-04-15Bibliographically approved
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
Ans, M., Iqbal, J., Ahmad, Z., Muhammad, S., Hussain, R., Eliasson, B. & Ayub, K. (2018). Designing Three‐dimensional (3D) Non‐Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters. ChemistrySelect, 3(45), 12797-12804
Open this publication in new window or tab >>Designing Three‐dimensional (3D) Non‐Fullerene Small Molecule Acceptors with Efficient Photovoltaic Parameters
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2018 (English)In: ChemistrySelect, ISSN 2365-6549, Vol. 3, no 45, p. 12797-12804Article in journal (Refereed) Published
Abstract [en]

Three dimensional (3D) acceptor‐donor‐acceptor (A−D‐A) type small molecules (M1, M2, M3 and M4) are theoretically investigated for optoelectronic properties. The designed molecules contain spirobifluorene as core unit linked with end capped acceptors through four four thieno‐[3,2‐b]Thiophene (TT) units. The end capped acceptors are (3‐methyl‐2‐thioxothiazolidin‐4‐one) (M1), 2‐(2‐ethylidene‐5,6‐difluoro‐3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile (M2), 2‐(3‐ethyl‐4‐oxothiazolidin‐2‐ylidine)malononitrile (M3) and 2‐(2‐ethylidene‐5,6‐dicyano‐3‐oxo‐2,3‐dihydroinden‐1‐ylidene)malononitrile (M4). The photovoltaic parameters of the designed molecules are compared with the recently reported reference compound R. Among all designed molecules, M4 is a low energy gap material (2.28 eV), broad absorption which is attributed to excellent communication between strong electron withdrawing end capped acceptors through extended conjugation. All newly designed molecules have lower binding energy as compared to reference molecule R which results in higher exciton dissociation in excited state. The reorganization energy calculations indicate good charge transfer ability of the designed molecules. M4 shows the lowest λe (0.0022) value with respect to the reference molecule R (0.034) which signifies its enhanced electronic transport behavior. The calculated open circuit voltages (Voc) ranges from 1.97 to 2.36 eV, 2.11 to 2.49 eV and 1.9 eV to 2.28 eV with respect to three different well known donor materials PTB7‐Th, PBDB−T and P3HT, respectively.

Place, publisher, year, edition, pages
WILEY-VCH VERLAG GMBH, 2018
Keywords
Acceptor Donor Acceptor, Non-fullerene acceptor, Open circuit voltages, Optical properties, Spirobifluorene, Thieno-[3, 2-b]Thiophene
National Category
Theoretical Chemistry
Identifiers
urn:nbn:se:umu:diva-154874 (URN)10.1002/slct.201802732 (DOI)000452260800011 ()
Available from: 2019-01-04 Created: 2019-01-04 Last updated: 2019-01-04Bibliographically 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
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