Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation
Abstract In this work, the electronic, transport, photophysical, thermodynamic, linear, and nonlinear optical properties of intrinsic 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) were investigated. The results show that CBP is an insulator with a bandgap of 4.07 eV, exhibiting good holes mobility (1.5...
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Springer
2025-07-01
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| Series: | Discover Applied Sciences |
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| Online Access: | https://doi.org/10.1007/s42452-025-07291-9 |
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| author | Pierre Ferdinand Bissi Nyandou Ali Raza Ayub Patrick Noudem Côme Damien Désiré Mveme David Fouejio Serge Sylvain Zekeng |
| author_facet | Pierre Ferdinand Bissi Nyandou Ali Raza Ayub Patrick Noudem Côme Damien Désiré Mveme David Fouejio Serge Sylvain Zekeng |
| author_sort | Pierre Ferdinand Bissi Nyandou |
| collection | DOAJ |
| description | Abstract In this work, the electronic, transport, photophysical, thermodynamic, linear, and nonlinear optical properties of intrinsic 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) were investigated. The results show that CBP is an insulator with a bandgap of 4.07 eV, exhibiting good holes mobility (1.52 cm2V⁻1 s⁻1) and thermodynamic stability. A nonlinear optical (NLO) analysis reveals a static first-order hyperpolarizability (1.97 × 10⁻3⁰ esu) exceeding that of urea (0.32 × 10⁻3⁰ esu), and a second-order hyperpolarizability (98.94 × 10⁻3⁶ esu), 7 times greater than that of para-nitroaniline (12.71 × 10⁻3⁶ esu). In the dynamic mode at 1064 nm, CBP demonstrates an enhanced NLO response compared to static mode. Its second-order susceptibility (2.27 pm.V⁻1) is 2 times greater than that of quartz (1 pm.V⁻1), and its third-order susceptibility (15.65 × 10⁻22 m2V⁻2) is higher than that of silica (2 × 10⁻22 m2V⁻2). Photophysically, CBP exhibits a near-UV absorption maximum at 253 nm with an oscillator strength of 0.77 and a light collection efficiency of 0.83. The emission spectrum shows a near-UV maximum at 280 nm with a FWHM of 30.25 nm, a radiative lifetime of 1.34 ns and CIE coordinates (0.175, 0.005). These results suggest that CBP, widely known as a good holes transport material in optoelectronic devices, does also have a potential as a near-UV absorber for transparent organic solar cells (TSC), as well as an emitter for first-generation organic light-emitting diodes (OLED) used in lithography and sterilization. Furthermore, CBP can also be used in electro-optical devices such as optical modulators, switches and frequency conversion. |
| format | Article |
| id | doaj-art-355b7a77f6ef48dca78e094c59cb1ed9 |
| institution | DOAJ |
| issn | 3004-9261 |
| language | English |
| publishDate | 2025-07-01 |
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| spelling | doaj-art-355b7a77f6ef48dca78e094c59cb1ed92025-08-20T03:06:01ZengSpringerDiscover Applied Sciences3004-92612025-07-017712410.1007/s42452-025-07291-9Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigationPierre Ferdinand Bissi Nyandou0Ali Raza Ayub1Patrick Noudem2Côme Damien Désiré Mveme3David Fouejio4Serge Sylvain Zekeng5Department of Physics, Faculty of Science, Mechanic, Materials and Complex Structures Laboratory, University of Yaounde IKey Laboratory of Clusters Science of Ministry of Education, School of Chemistry and Chemical Engineering, Beijing Institute of TechnologyDepartment of Physics, Faculty of Science, Mechanic, Materials and Complex Structures Laboratory, University of Yaounde IDepartment of Physics, Faculty of Science, Materials Science Laboratory, University of MarouaDepartment of Physics, Faculty of Science, Mechanic, Materials and Complex Structures Laboratory, University of Yaounde IDepartment of Physics, Faculty of Science, Mechanic, Materials and Complex Structures Laboratory, University of Yaounde IAbstract In this work, the electronic, transport, photophysical, thermodynamic, linear, and nonlinear optical properties of intrinsic 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) were investigated. The results show that CBP is an insulator with a bandgap of 4.07 eV, exhibiting good holes mobility (1.52 cm2V⁻1 s⁻1) and thermodynamic stability. A nonlinear optical (NLO) analysis reveals a static first-order hyperpolarizability (1.97 × 10⁻3⁰ esu) exceeding that of urea (0.32 × 10⁻3⁰ esu), and a second-order hyperpolarizability (98.94 × 10⁻3⁶ esu), 7 times greater than that of para-nitroaniline (12.71 × 10⁻3⁶ esu). In the dynamic mode at 1064 nm, CBP demonstrates an enhanced NLO response compared to static mode. Its second-order susceptibility (2.27 pm.V⁻1) is 2 times greater than that of quartz (1 pm.V⁻1), and its third-order susceptibility (15.65 × 10⁻22 m2V⁻2) is higher than that of silica (2 × 10⁻22 m2V⁻2). Photophysically, CBP exhibits a near-UV absorption maximum at 253 nm with an oscillator strength of 0.77 and a light collection efficiency of 0.83. The emission spectrum shows a near-UV maximum at 280 nm with a FWHM of 30.25 nm, a radiative lifetime of 1.34 ns and CIE coordinates (0.175, 0.005). These results suggest that CBP, widely known as a good holes transport material in optoelectronic devices, does also have a potential as a near-UV absorber for transparent organic solar cells (TSC), as well as an emitter for first-generation organic light-emitting diodes (OLED) used in lithography and sterilization. Furthermore, CBP can also be used in electro-optical devices such as optical modulators, switches and frequency conversion.https://doi.org/10.1007/s42452-025-07291-9CBPNLOElectro-optical propertiesTSCOLED |
| spellingShingle | Pierre Ferdinand Bissi Nyandou Ali Raza Ayub Patrick Noudem Côme Damien Désiré Mveme David Fouejio Serge Sylvain Zekeng Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation Discover Applied Sciences CBP NLO Electro-optical properties TSC OLED |
| title | Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation |
| title_full | Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation |
| title_fullStr | Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation |
| title_full_unstemmed | Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation |
| title_short | Intrinsic electro-optical and thermodynamic properties of 4,4′-Bis(N-carbazolyl)-1,1′-biphenyl (CBP) as a potential candidate for nonlinear optical applications: a DFT investigation |
| title_sort | intrinsic electro optical and thermodynamic properties of 4 4 bis n carbazolyl 1 1 biphenyl cbp as a potential candidate for nonlinear optical applications a dft investigation |
| topic | CBP NLO Electro-optical properties TSC OLED |
| url | https://doi.org/10.1007/s42452-025-07291-9 |
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