Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach
In the present work, the electronic, optical, and nano structural properties of boron nitride samples (in monolayer, bilayer and bulk form) were determined with the help of density functional theory (DFT) and calculations using the Siesta package and the generalized gradient approximation (GGA). -PB...
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Semnan University
2024-02-01
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| Series: | Progress in Physics of Applied Materials |
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| Online Access: | https://ppam.semnan.ac.ir/article_8555_271e5d8326c4143dc04286786757482d.pdf |
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| author | Abbas FarhadiKoutenaei Marwa Ali Mahdi Ali Bahari Ali Al-Jelif |
| author_facet | Abbas FarhadiKoutenaei Marwa Ali Mahdi Ali Bahari Ali Al-Jelif |
| author_sort | Abbas FarhadiKoutenaei |
| collection | DOAJ |
| description | In the present work, the electronic, optical, and nano structural properties of boron nitride samples (in monolayer, bilayer and bulk form) were determined with the help of density functional theory (DFT) and calculations using the Siesta package and the generalized gradient approximation (GGA). -PBE) has been discussed. It is found that the bond length, bond angles, and curvature values of boron nitride are almost the same in monolayer, bilayer, and bulk states. Of course, these structures are considered to have planar forms. Considering the existence of the low band gap energy between the bottom of the conduction band and the maximum of the valence band, (although the size of the bandgap decreases with the increase in the number of layers), it can be concluded that the samples are semiconductors.Since there is a relationship between refractive index, magnetic permeability, and electrical permeability (magnetic parameters are not discussed in the present work), dielectric function, reflection coefficient, absorption coefficient, and refractive index are also investigated. The two real and imaginary components of the dielectric function are important in the properties of materials in terms of nanocomposites. Here, special attention is paid to the main peak in the real part of the dielectric constant. |
| format | Article |
| id | doaj-art-b831c91c78a14c46b2cd4c9359945330 |
| institution | Kabale University |
| issn | 2783-4794 |
| language | English |
| publishDate | 2024-02-01 |
| publisher | Semnan University |
| record_format | Article |
| series | Progress in Physics of Applied Materials |
| spelling | doaj-art-b831c91c78a14c46b2cd4c93599453302025-01-15T08:13:36ZengSemnan UniversityProgress in Physics of Applied Materials2783-47942024-02-0141131910.22075/ppam.2024.33062.10868555Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approachAbbas FarhadiKoutenaei0Marwa Ali Mahdi1Ali Bahari2Ali Al-Jelif3Department of physics, faculty of science, university of Mazandaran, Babolsar, IranDepartment of physics, faculty of science, university of Mazandaran, Babolsar, IranDepartment of physics, faculty of science, university of Mazandaran, Babolsar, IranDepartment of physics, faculty of science, university of Mazandaran, Babolsar, IranIn the present work, the electronic, optical, and nano structural properties of boron nitride samples (in monolayer, bilayer and bulk form) were determined with the help of density functional theory (DFT) and calculations using the Siesta package and the generalized gradient approximation (GGA). -PBE) has been discussed. It is found that the bond length, bond angles, and curvature values of boron nitride are almost the same in monolayer, bilayer, and bulk states. Of course, these structures are considered to have planar forms. Considering the existence of the low band gap energy between the bottom of the conduction band and the maximum of the valence band, (although the size of the bandgap decreases with the increase in the number of layers), it can be concluded that the samples are semiconductors.Since there is a relationship between refractive index, magnetic permeability, and electrical permeability (magnetic parameters are not discussed in the present work), dielectric function, reflection coefficient, absorption coefficient, and refractive index are also investigated. The two real and imaginary components of the dielectric function are important in the properties of materials in terms of nanocomposites. Here, special attention is paid to the main peak in the real part of the dielectric constant.https://ppam.semnan.ac.ir/article_8555_271e5d8326c4143dc04286786757482d.pdfboron nitridemonolayerbilayeroptical propertiesdft |
| spellingShingle | Abbas FarhadiKoutenaei Marwa Ali Mahdi Ali Bahari Ali Al-Jelif Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach Progress in Physics of Applied Materials boron nitride monolayer bilayer optical properties dft |
| title | Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach |
| title_full | Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach |
| title_fullStr | Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach |
| title_full_unstemmed | Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach |
| title_short | Different behavior of Nano sheet and Bulk of the hexagonal boron nitride with first principal calculation approach |
| title_sort | different behavior of nano sheet and bulk of the hexagonal boron nitride with first principal calculation approach |
| topic | boron nitride monolayer bilayer optical properties dft |
| url | https://ppam.semnan.ac.ir/article_8555_271e5d8326c4143dc04286786757482d.pdf |
| work_keys_str_mv | AT abbasfarhadikoutenaei differentbehaviorofnanosheetandbulkofthehexagonalboronnitridewithfirstprincipalcalculationapproach AT marwaalimahdi differentbehaviorofnanosheetandbulkofthehexagonalboronnitridewithfirstprincipalcalculationapproach AT alibahari differentbehaviorofnanosheetandbulkofthehexagonalboronnitridewithfirstprincipalcalculationapproach AT alialjelif differentbehaviorofnanosheetandbulkofthehexagonalboronnitridewithfirstprincipalcalculationapproach |