An Experimental and Theoretical Study of the Optical Properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> for an Optoelectronic Application
This study explores the electronic properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> using the density functional theory (DFT) method, which was compared with the experimental data. The band structure of t...
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| Format: | Article |
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MDPI AG
2022-04-01
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| Series: | Inorganics |
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| Online Access: | https://www.mdpi.com/2304-6740/10/4/48 |
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| author | Hela Ferjani Youssef Ben Smida Damian C. Onwudiwe Nuha Y. Elamin Safa Ezzine Norah S. Almotlaq |
| author_facet | Hela Ferjani Youssef Ben Smida Damian C. Onwudiwe Nuha Y. Elamin Safa Ezzine Norah S. Almotlaq |
| author_sort | Hela Ferjani |
| collection | DOAJ |
| description | This study explores the electronic properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> using the density functional theory (DFT) method, which was compared with the experimental data. The band structure of the compound indicated that it is a direct semiconductor with a band gap energy of 3.54 eV, which was comparable with the value (3.20 eV) obtained experimentally from the UV–vis spectroscopy. The density of state study showed that the conduction band was formed mainly by Bi 6p, C 2p, and N 2p states, while the valence band was formed mainly by Cl 2p, O 2p, and N 2p states. Hirshfeld surface analysis and enrichment ratio (E) were further used to investigate and quantify the intermolecular interactions within the compound. These studies established that the most important role in the stability of the structure of this crystalline material was provided by hydrogen bonding and π–π stacking interactions. The crystalline morphology of the compound was determined using BFDH simulation, based on the single-crystal structure result. Furthermore, Fourier transform infrared spectroscopy (FTIR) was used to study the vibrational modes of carbamoyl-ganidinium cations. The charge transfer process within the anionic chains of [BiCl<sub>5</sub>]<sub>∝</sub>, studied using photoluminescence spectroscopy, resulted in a broad emission band with two positions of maxima centered at 336 and 358 nm. This work offers a good understanding of the optical, structural, as well as the electrical properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub>, which are necessary in its applications in areas such as multifunctional magnetic, optoelectronic, and photonic systems. |
| first_indexed | 2024-03-09T04:33:54Z |
| format | Article |
| id | doaj.art-5b4d1a9b5b94405395a7b3e8c3ab9a3e |
| institution | Directory Open Access Journal |
| issn | 2304-6740 |
| language | English |
| last_indexed | 2024-03-09T04:33:54Z |
| publishDate | 2022-04-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Inorganics |
| spelling | doaj.art-5b4d1a9b5b94405395a7b3e8c3ab9a3e2023-12-03T13:31:29ZengMDPI AGInorganics2304-67402022-04-011044810.3390/inorganics10040048An Experimental and Theoretical Study of the Optical Properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> for an Optoelectronic ApplicationHela Ferjani0Youssef Ben Smida1Damian C. Onwudiwe2Nuha Y. Elamin3Safa Ezzine4Norah S. Almotlaq5Chemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi ArabiaLaboratory of Valorization of Useful Material, National Centre of Research in Materials Science, University of Carthage, Technopol Borj Cedria, BP 73, Soliman 8027, TunisiaDepartment of Chemistry, School of Physical and Chemical Science, Faculty of Natural and Agricultural Sciences, Mafikeng Campus, North-West University, Private Bag X2046, Mmabatho 2735, South AfricaChemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi ArabiaDepartment of Chemistry, College of Sciences, King Khalid University, Abha 61413, Saudi ArabiaChemistry Department, College of Science, Imam Mohammad Ibn Saud Islamic University (IMSIU), Riyadh 11623, Saudi ArabiaThis study explores the electronic properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> using the density functional theory (DFT) method, which was compared with the experimental data. The band structure of the compound indicated that it is a direct semiconductor with a band gap energy of 3.54 eV, which was comparable with the value (3.20 eV) obtained experimentally from the UV–vis spectroscopy. The density of state study showed that the conduction band was formed mainly by Bi 6p, C 2p, and N 2p states, while the valence band was formed mainly by Cl 2p, O 2p, and N 2p states. Hirshfeld surface analysis and enrichment ratio (E) were further used to investigate and quantify the intermolecular interactions within the compound. These studies established that the most important role in the stability of the structure of this crystalline material was provided by hydrogen bonding and π–π stacking interactions. The crystalline morphology of the compound was determined using BFDH simulation, based on the single-crystal structure result. Furthermore, Fourier transform infrared spectroscopy (FTIR) was used to study the vibrational modes of carbamoyl-ganidinium cations. The charge transfer process within the anionic chains of [BiCl<sub>5</sub>]<sub>∝</sub>, studied using photoluminescence spectroscopy, resulted in a broad emission band with two positions of maxima centered at 336 and 358 nm. This work offers a good understanding of the optical, structural, as well as the electrical properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub>, which are necessary in its applications in areas such as multifunctional magnetic, optoelectronic, and photonic systems.https://www.mdpi.com/2304-6740/10/4/48chlorobismuthate(III)Hirshfield surface analysisBFDH simulationspectroscopic studiesGGA-PBEband structure |
| spellingShingle | Hela Ferjani Youssef Ben Smida Damian C. Onwudiwe Nuha Y. Elamin Safa Ezzine Norah S. Almotlaq An Experimental and Theoretical Study of the Optical Properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> for an Optoelectronic Application Inorganics chlorobismuthate(III) Hirshfield surface analysis BFDH simulation spectroscopic studies GGA-PBE band structure |
| title | An Experimental and Theoretical Study of the Optical Properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> for an Optoelectronic Application |
| title_full | An Experimental and Theoretical Study of the Optical Properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> for an Optoelectronic Application |
| title_fullStr | An Experimental and Theoretical Study of the Optical Properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> for an Optoelectronic Application |
| title_full_unstemmed | An Experimental and Theoretical Study of the Optical Properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> for an Optoelectronic Application |
| title_short | An Experimental and Theoretical Study of the Optical Properties of (C<sub>2</sub>H<sub>7</sub>N<sub>4</sub>O)<sub>2</sub>BiCl<sub>5</sub> for an Optoelectronic Application |
| title_sort | experimental and theoretical study of the optical properties of c sub 2 sub h sub 7 sub n sub 4 sub o sub 2 sub bicl sub 5 sub for an optoelectronic application |
| topic | chlorobismuthate(III) Hirshfield surface analysis BFDH simulation spectroscopic studies GGA-PBE band structure |
| url | https://www.mdpi.com/2304-6740/10/4/48 |
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