Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities
This work was carried out to explore the compounds of bismuth with carbon using density functional theory (DFT)-based computations. The structures of the compounds BiC, BiC<sub>2</sub>, BiC<sub>3</sub>, Bi<sub>2</sub>C<sub>3</sub>, BiC<sub>5</...
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| author | Abdul Majid Tariq M. Younes Alia Jabeen Hira Batool Mohammad Alkhedher Sayed M. ElDin |
| author_facet | Abdul Majid Tariq M. Younes Alia Jabeen Hira Batool Mohammad Alkhedher Sayed M. ElDin |
| author_sort | Abdul Majid |
| collection | DOAJ |
| description | This work was carried out to explore the compounds of bismuth with carbon using density functional theory (DFT)-based computations. The structures of the compounds BiC, BiC<sub>2</sub>, BiC<sub>3</sub>, Bi<sub>2</sub>C<sub>3</sub>, BiC<sub>5</sub>, and Bi<sub>2</sub>C<sub>5</sub> were predicted at a generalized gradient approximation (GGA-PBE) level of theory. The calculations were carried out on the structures in unit cell and supercell geometries in slab and bulk periodicities. The structural and electronic properties of the mentioned compounds were investigated in detail. The calculations of the structures revealed lattice constants of the compounds for cubic unit cell as 212.2 pm for BiC, 176.9 pm for BiC<sub>2</sub>, 240.5 pm for BiC<sub>3</sub>, 232.4 pm for Bi<sub>2</sub>C<sub>3</sub>, and 354.5 pm for Bi<sub>2</sub>C<sub>5</sub>. The compounds BiC, BiC<sub>2</sub>, BiC<sub>3</sub>, BiC<sub>5</sub>, and Bi<sub>2</sub>C<sub>5</sub> were found to be metallic, whereas Bi<sub>2</sub>C<sub>3</sub> exhibited semiconducting character with a band gap of 0.305 eV. This work provides an initial framework for preparing new 2D materials from Bi<sub>x</sub>C<sub>y</sub>. |
| first_indexed | 2024-03-09T18:11:28Z |
| format | Article |
| id | doaj.art-12471cce87804763ba2da6420a590a3b |
| institution | Directory Open Access Journal |
| issn | 1996-1944 |
| language | English |
| last_indexed | 2024-03-09T18:11:28Z |
| publishDate | 2022-11-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Materials |
| spelling | doaj.art-12471cce87804763ba2da6420a590a3b2023-11-24T09:04:57ZengMDPI AGMaterials1996-19442022-11-011522815010.3390/ma15228150Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different PeriodicitiesAbdul Majid0Tariq M. Younes1Alia Jabeen2Hira Batool3Mohammad Alkhedher4Sayed M. ElDin5Department of Physics, University of Gujrat, Gujrat 50700, PakistanDepartment of Mechatronics Engineering, Faculty of Engineering Technology, Al Balqa Applied University, Amman 1705, JordanDepartment of Physics, University of Gujrat, Gujrat 50700, PakistanDepartment of Physics, University of Gujrat, Gujrat 50700, PakistanMechanical and Industrial Engineering Department, Abu Dhabi University, Abu Dhabi 111188, United Arab EmiratesCenter of Research, Faculty of Engineering & Technology, Future University in Egypt, New Cairo 11835, EgyptThis work was carried out to explore the compounds of bismuth with carbon using density functional theory (DFT)-based computations. The structures of the compounds BiC, BiC<sub>2</sub>, BiC<sub>3</sub>, Bi<sub>2</sub>C<sub>3</sub>, BiC<sub>5</sub>, and Bi<sub>2</sub>C<sub>5</sub> were predicted at a generalized gradient approximation (GGA-PBE) level of theory. The calculations were carried out on the structures in unit cell and supercell geometries in slab and bulk periodicities. The structural and electronic properties of the mentioned compounds were investigated in detail. The calculations of the structures revealed lattice constants of the compounds for cubic unit cell as 212.2 pm for BiC, 176.9 pm for BiC<sub>2</sub>, 240.5 pm for BiC<sub>3</sub>, 232.4 pm for Bi<sub>2</sub>C<sub>3</sub>, and 354.5 pm for Bi<sub>2</sub>C<sub>5</sub>. The compounds BiC, BiC<sub>2</sub>, BiC<sub>3</sub>, BiC<sub>5</sub>, and Bi<sub>2</sub>C<sub>5</sub> were found to be metallic, whereas Bi<sub>2</sub>C<sub>3</sub> exhibited semiconducting character with a band gap of 0.305 eV. This work provides an initial framework for preparing new 2D materials from Bi<sub>x</sub>C<sub>y</sub>.https://www.mdpi.com/1996-1944/15/22/8150BiC compoundsdensity functional theorystructural propertieselectronic propertiesunit cellsupercell |
| spellingShingle | Abdul Majid Tariq M. Younes Alia Jabeen Hira Batool Mohammad Alkhedher Sayed M. ElDin Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities Materials BiC compounds density functional theory structural properties electronic properties unit cell supercell |
| title | Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities |
| title_full | Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities |
| title_fullStr | Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities |
| title_full_unstemmed | Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities |
| title_short | Predictions on Structural and Electronic Properties to Synthesize Bismuth-Carbon Compounds in Different Periodicities |
| title_sort | predictions on structural and electronic properties to synthesize bismuth carbon compounds in different periodicities |
| topic | BiC compounds density functional theory structural properties electronic properties unit cell supercell |
| url | https://www.mdpi.com/1996-1944/15/22/8150 |
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