Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.]
Bi₂Se₃ is one of the promising materials in thermoelectric devices and is environmentally friendly due to its efficiency to perform in room temperature. Structural and electronic properties of Bi2Se3 were investigated based on the first-principles calculation of density functional theory (DFT) using...
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| Language: | English |
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Penerbit UiTM (UiTM Press)
2019
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| Online Access: | http://ir.uitm.edu.my/id/eprint/28257/ http://ir.uitm.edu.my/id/eprint/28257/ http://ir.uitm.edu.my/id/eprint/28257/1/28257.pdf |
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uitm-28257 |
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eprints |
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uitm-282572020-02-11T09:53:57Z http://ir.uitm.edu.my/id/eprint/28257/ Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.] Mohyedin, Muhammad Zamir Radzwan, Afiq Mohamad Taib, Mohammad Fariz Zakaria, Rosnah Jaafar, Nor Kartini Mustaffa, Masnawi Ahmad Aini, Nazli Devices for production of electricity by direct energy conversion Bi₂Se₃ is one of the promising materials in thermoelectric devices and is environmentally friendly due to its efficiency to perform in room temperature. Structural and electronic properties of Bi2Se3 were investigated based on the first-principles calculation of density functional theory (DFT) using CASTEP computer code. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalised gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. A comparative study is carried out between the electronic properties of LDA and GGA-PBE. Lattice parameter and band gap are consistent with the other reports. Calculation from LDA is more accurate and has a better agreement than GGA-PBE in describing the lattice parameter of Bi2Se3. Band gap and density of states of LDA show higher electrical conductivity than GGA-PBE. Both LDA and GGA-PBE have same degree of thermal conductivity due to the occurrence of indirect band gap at same range of wave vector. Penerbit UiTM (UiTM Press) 2019 Article PeerReviewed text en http://ir.uitm.edu.my/id/eprint/28257/1/28257.pdf Mohyedin, Muhammad Zamir and Radzwan, Afiq and Mohamad Taib, Mohammad Fariz and Zakaria, Rosnah and Jaafar, Nor Kartini and Mustaffa, Masnawi and Ahmad Aini, Nazli (2019) Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.]. Scientific Research Journal, 16 (2). pp. 77-88. ISSN 1675-7009 https://doi.org/10.24191/srj.v16i2.6359 |
| repository_type |
Digital Repository |
| institution_category |
Local University |
| institution |
Universiti Teknologi MARA |
| building |
UiTM Institutional Repository |
| collection |
Online Access |
| language |
English |
| topic |
Devices for production of electricity by direct energy conversion |
| spellingShingle |
Devices for production of electricity by direct energy conversion Mohyedin, Muhammad Zamir Radzwan, Afiq Mohamad Taib, Mohammad Fariz Zakaria, Rosnah Jaafar, Nor Kartini Mustaffa, Masnawi Ahmad Aini, Nazli Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.] |
| description |
Bi₂Se₃ is one of the promising materials in thermoelectric devices and is environmentally friendly due to its efficiency to perform in room temperature. Structural and electronic properties of Bi2Se3 were investigated based on the first-principles calculation of density functional theory (DFT) using CASTEP computer code. The calculation is conducted within the exchange-correlation of local density approximation (LDA) and generalised gradient approximation within the revision of Perdew-Burke-Ernzerhof (GGA-PBE) functional. A comparative study is carried out between the electronic properties of LDA and GGA-PBE. Lattice parameter and band gap are consistent with the other reports. Calculation from LDA is more accurate and has a better agreement than GGA-PBE in describing the lattice parameter of Bi2Se3. Band gap and density of states of LDA show higher electrical conductivity than GGA-PBE. Both LDA and GGA-PBE have same degree of thermal conductivity due to the occurrence of indirect band gap at same range of wave vector. |
| format |
Article |
| author |
Mohyedin, Muhammad Zamir Radzwan, Afiq Mohamad Taib, Mohammad Fariz Zakaria, Rosnah Jaafar, Nor Kartini Mustaffa, Masnawi Ahmad Aini, Nazli |
| author_facet |
Mohyedin, Muhammad Zamir Radzwan, Afiq Mohamad Taib, Mohammad Fariz Zakaria, Rosnah Jaafar, Nor Kartini Mustaffa, Masnawi Ahmad Aini, Nazli |
| author_sort |
Mohyedin, Muhammad Zamir |
| title |
Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.] |
| title_short |
Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.] |
| title_full |
Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.] |
| title_fullStr |
Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.] |
| title_full_unstemmed |
Structural and electronic properties of orthorhombic phase Bi₂Se₃ based on first-principles study / Muhammad Zamir Mohyedin ... [et al.] |
| title_sort |
structural and electronic properties of orthorhombic phase bi₂se₃ based on first-principles study / muhammad zamir mohyedin ... [et al.] |
| publisher |
Penerbit UiTM (UiTM Press) |
| publishDate |
2019 |
| url |
http://ir.uitm.edu.my/id/eprint/28257/ http://ir.uitm.edu.my/id/eprint/28257/ http://ir.uitm.edu.my/id/eprint/28257/1/28257.pdf |
| first_indexed |
2023-09-18T23:19:53Z |
| last_indexed |
2023-09-18T23:19:53Z |
| _version_ |
1777419360919355392 |