Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral
The crystal form of semiconductor materials is keenly correlated with the photosensitivity of optoelectronic devices. Thus, understanding the crystal form-dependent photosensitivity mechanism is critical. In this work, the microemulsion phase transfer method was adopted to prepare α- and β-titanylph...
| Main Authors: | , , , , , |
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| Format: | Article |
| Language: | English |
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De Gruyter
2019-02-01
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| Series: | Nanophotonics |
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| Online Access: | https://doi.org/10.1515/nanoph-2018-0223 |
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| author | Li Xiaolong Xiao Yin Wang Shirong Yang Yuhao Ma Yongning Li Xianggao |
| author_facet | Li Xiaolong Xiao Yin Wang Shirong Yang Yuhao Ma Yongning Li Xianggao |
| author_sort | Li Xiaolong |
| collection | DOAJ |
| description | The crystal form of semiconductor materials is keenly correlated with the photosensitivity of optoelectronic devices. Thus, understanding the crystal form-dependent photosensitivity mechanism is critical. In this work, the microemulsion phase transfer method was adopted to prepare α- and β-titanylphthalocyanine (TiOPc NPs) with an average diameter of 35 nm. The photosensitivity (E1/2) of α-TiOPc NPs was 2.73 times better than that of β-TiOPc NPs, which was characterized by photoconductors under the same measurement conditions. DFT was performed to explain the relationship between crystal form and photosensitivity by systematically calculating the charge transfer integrals for all possible dimers in the two different crystal forms. The hole and electron reorganization energies of TiOPc were respectively calculated to be 53.5 and 271.5 meV, revealing TiOPc to be a typical p-type semiconductor. The calculated total hole transfer mobility (μ+) ratio (2.83) of α- to β-TiOPc was almost identical to the experimental E1/2 ratio (2.73) and the calculated photogeneration quantum efficiency (ηe-h) ratio (2.23). In addition, the optimum hole transfer routes in the crystal of α- and β-TiOPc were all along with the [1 0 0] crystal orientation, which was determined by the calculated μ+. A high charge transfer mobility leads to a high photosensitive TiOPc crystal. Consequently, these results indicate that the selected theoretical calculation method is reasonable for indirectly explaining the relationship between crystal form and photosensitivity. The TiOPc molecular solid-state arrangements, namely, the crystal forms of TiOPc, have a strong influence on the charge transport behavior, which in turn, affects its photosensitivity. |
| first_indexed | 2024-12-13T20:27:54Z |
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| id | doaj.art-c33edd5ea228432f825488f677ecc52b |
| institution | Directory Open Access Journal |
| issn | 2192-8606 2192-8614 |
| language | English |
| last_indexed | 2024-12-13T20:27:54Z |
| publishDate | 2019-02-01 |
| publisher | De Gruyter |
| record_format | Article |
| series | Nanophotonics |
| spelling | doaj.art-c33edd5ea228432f825488f677ecc52b2022-12-21T23:32:30ZengDe GruyterNanophotonics2192-86062192-86142019-02-018578779710.1515/nanoph-2018-0223nanoph-2018-0223Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integralLi Xiaolong0Xiao Yin1Wang Shirong2Yang Yuhao3Ma Yongning4Li Xianggao5College of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi’an 710021, ChinaSchool of Chemical Engineering and Technology, Tianjin University, Tianjin, ChinaSchool of Chemical Engineering and Technology, Tianjin University, Tianjin, ChinaCollege of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi’an 710021, ChinaCollege of Chemistry and Chemical Engineering, Shaanxi University of Science and Technology, Xi’an 710021, ChinaSchool of Chemical Engineering and Technology, Tianjin University, Tianjin, ChinaThe crystal form of semiconductor materials is keenly correlated with the photosensitivity of optoelectronic devices. Thus, understanding the crystal form-dependent photosensitivity mechanism is critical. In this work, the microemulsion phase transfer method was adopted to prepare α- and β-titanylphthalocyanine (TiOPc NPs) with an average diameter of 35 nm. The photosensitivity (E1/2) of α-TiOPc NPs was 2.73 times better than that of β-TiOPc NPs, which was characterized by photoconductors under the same measurement conditions. DFT was performed to explain the relationship between crystal form and photosensitivity by systematically calculating the charge transfer integrals for all possible dimers in the two different crystal forms. The hole and electron reorganization energies of TiOPc were respectively calculated to be 53.5 and 271.5 meV, revealing TiOPc to be a typical p-type semiconductor. The calculated total hole transfer mobility (μ+) ratio (2.83) of α- to β-TiOPc was almost identical to the experimental E1/2 ratio (2.73) and the calculated photogeneration quantum efficiency (ηe-h) ratio (2.23). In addition, the optimum hole transfer routes in the crystal of α- and β-TiOPc were all along with the [1 0 0] crystal orientation, which was determined by the calculated μ+. A high charge transfer mobility leads to a high photosensitive TiOPc crystal. Consequently, these results indicate that the selected theoretical calculation method is reasonable for indirectly explaining the relationship between crystal form and photosensitivity. The TiOPc molecular solid-state arrangements, namely, the crystal forms of TiOPc, have a strong influence on the charge transport behavior, which in turn, affects its photosensitivity.https://doi.org/10.1515/nanoph-2018-0223titanylphthalocyaninephotosensitivitycrystal formcharge transfer integral |
| spellingShingle | Li Xiaolong Xiao Yin Wang Shirong Yang Yuhao Ma Yongning Li Xianggao Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral Nanophotonics titanylphthalocyanine photosensitivity crystal form charge transfer integral |
| title | Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral |
| title_full | Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral |
| title_fullStr | Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral |
| title_full_unstemmed | Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral |
| title_short | Polymorph-induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral |
| title_sort | polymorph induced photosensitivity change in titanylphthalocyanine revealed by the charge transfer integral |
| topic | titanylphthalocyanine photosensitivity crystal form charge transfer integral |
| url | https://doi.org/10.1515/nanoph-2018-0223 |
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