Design of high performance p-type sensitizers with pyridinium derivatives as the acceptor by theoretical calculations
Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigate...
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| Published in | RSC advances Vol. 1; no. 18; pp. 1569 - 1576 |
|---|---|
| Main Authors | , , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
Royal Society of Chemistry
12.03.2020
The Royal Society of Chemistry |
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| Abstract | Based on triphenylamine as an electron donor and thiophene as a π-linker, Series
P
and
A
p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series
P
dyes used in p-type sensitizers, the properties of Series
A
dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor,
A6
has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (Δ
G
inj
, −0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy (
λ
int
, 5.05 kcal mol
−1
). Hence,
A6
not only enhances electronic excitation, but also improves the reorganization energy. Importantly,
A6
shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (−74.80 kcal mol
−1
) on a NiO surface. Thus,
A6
may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of
A6
may provide a new and easily accessible high performance acceptor for p-type sensitizers.
Based on triphenylamine as an electron donor and thiophene as a π-linker, Series
P
and
A
p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. |
|---|---|
| AbstractList | Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (ΔGᵢₙⱼ, −0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy (λᵢₙₜ, 5.05 kcal mol⁻¹). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (−74.80 kcal mol⁻¹) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers. Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (Δ G inj , −0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy ( λ int , 5.05 kcal mol −1 ). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (−74.80 kcal mol −1 ) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers. Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (Δ G inj , −0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy ( λ int , 5.05 kcal mol −1 ). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (−74.80 kcal mol −1 ) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers. Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (Δ , -0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy ( , 5.05 kcal mol ). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (-74.80 kcal mol ) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers. Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (ΔG inj, -0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy (λ int, 5.05 kcal mol-1). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (-74.80 kcal mol-1) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers.Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (ΔG inj, -0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy (λ int, 5.05 kcal mol-1). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (-74.80 kcal mol-1) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers. Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (ΔGinj, −0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy (λint, 5.05 kcal mol−1). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (−74.80 kcal mol−1) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers. Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. The optimized molecular structures, electronic and optical properties were investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT). The results showed that the properties of the dyes can be tuned by the introduction of the different electron-withdrawing groups to the N atom in the pyridinium acceptor. Compared with the synthesized Series P dyes used in p-type sensitizers, the properties of Series A dyes, except for two dyes that cannot be used as p-type sensitizers, are improved by means of modifying pyridinium acceptors. Due to the suitable electron-withdrawing ability of the hexafluorodiacetylamino group in its acceptor, A6 has the narrowest energy gap (1.90 eV), the largest driving force of hole injection (Δ G inj , −0.68 eV), the high light harvesting efficiency (LHE, 0.9984) and the smallest internal reorganization energy ( λ int , 5.05 kcal mol −1 ). Hence, A6 not only enhances electronic excitation, but also improves the reorganization energy. Importantly, A6 shows the largest red shift and the maximum integral values of the adsorption over the visible light, as well as the strongest adsorption energy (−74.80 kcal mol −1 ) on a NiO surface. Thus, A6 may be a promising sensitizer for the p-type dye-sensitized solar cells (DSSCs), and the acceptor of A6 may provide a new and easily accessible high performance acceptor for p-type sensitizers. Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the different acceptors on the properties of the sensitizers. |
| Author | Ju, Xue-Hai Sun, Zhi-Dan Ayyanar, Karuppasamy Xia, Qi-Ying Zhao, Jiang-Shan |
| AuthorAffiliation | School of Chemical Engineering Linyi University Key Laboratory of Soft Chemistry and Functional Materials of MOE Nanjing University of Science and Technology School of Chemistry and Chemical Engineering |
| AuthorAffiliation_xml | – name: School of Chemical Engineering – name: Nanjing University of Science and Technology – name: School of Chemistry and Chemical Engineering – name: Linyi University – name: Key Laboratory of Soft Chemistry and Functional Materials of MOE |
| Author_xml | – sequence: 1 givenname: Zhi-Dan surname: Sun fullname: Sun, Zhi-Dan – sequence: 2 givenname: Jiang-Shan surname: Zhao fullname: Zhao, Jiang-Shan – sequence: 3 givenname: Karuppasamy surname: Ayyanar fullname: Ayyanar, Karuppasamy – sequence: 4 givenname: Xue-Hai surname: Ju fullname: Ju, Xue-Hai – sequence: 5 givenname: Qi-Ying surname: Xia fullname: Xia, Qi-Ying |
| BackLink | https://www.ncbi.nlm.nih.gov/pubmed/35492948$$D View this record in MEDLINE/PubMed |
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| CitedBy_id | crossref_primary_10_1016_j_dyepig_2022_110127 crossref_primary_10_1002_cssc_202200520 crossref_primary_10_1021_acs_jpcc_2c03651 crossref_primary_10_1039_D1RA05075C crossref_primary_10_1007_s00894_022_05228_2 crossref_primary_10_1021_acs_energyfuels_1c02264 crossref_primary_10_3390_ma14216239 |
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| Snippet | Based on triphenylamine as an electron donor and thiophene as a π-linker, Series
P
and
A
p-type sensitizers were designed to investigate the effects of the... Based on triphenylamine as an electron donor and thiophene as a π-linker, Series P and A p-type sensitizers were designed to investigate the effects of the... |
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| SubjectTerms | Adsorption aromatic amines chemical structure Chemistry Density functional theory Doppler effect Dye-sensitized solar cells Dyes Electrons energy Energy gap light Molecular structure nickel oxide Optical properties Photovoltaic cells Red shift solar cells thiophene Time dependence |
| Title | Design of high performance p-type sensitizers with pyridinium derivatives as the acceptor by theoretical calculations |
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