First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3
Direct conversion of waste heat to electrical energy could address present energy challenges. Bi2 Se3 is one of few thermoelectric materials known to operate at room temperature. Comprehensive analysis using density functional theory was conducted to explore the effect of nickel doping on struc...
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
Penerbit Universiti Kebangsaan Malaysia
2020
|
| Online Access: | http://journalarticle.ukm.my/16012/ http://journalarticle.ukm.my/16012/1/21.pdf |
| _version_ | 1848813942372040704 |
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| author | Muhammad Zamir Mohyedin, Mohamad Fariz Mohamad Taib, Afiq Radzwan, Masnawi Mustaffa, Amiruddin Shaari, Ul-Haq, Bakhtiar Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya, |
| author_facet | Muhammad Zamir Mohyedin, Mohamad Fariz Mohamad Taib, Afiq Radzwan, Masnawi Mustaffa, Amiruddin Shaari, Ul-Haq, Bakhtiar Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya, |
| author_sort | Muhammad Zamir Mohyedin, |
| building | UKM Institutional Repository |
| collection | Online Access |
| description | Direct conversion of waste heat to electrical energy could address present energy challenges. Bi2
Se3
is one of few
thermoelectric materials known to operate at room temperature. Comprehensive analysis using density functional
theory was conducted to explore the effect of nickel doping on structural, electronic, and thermoelectric properties
of Bi2
Se3
. Local density approximation (LDA) was used with an addition of spin-orbit coupling (SOC) and van der
Waals interaction scheme consideration. Analysis of the effect of SOC was elaborated. It was found that nickel has
changed the crystal structure of Bi2
Se3
. Nickel has also changed band structure and density of state that alter the
thermoelectric performance. The decreased band gap has decreased the thermopower. However, it gives advantages
to the improvement of electrical conductivity. Higher electrical conductivity has risen thermal conductivity. Despite
the decreased thermopower and increased thermal conductivity, the higher electrical conductivity has improved the
overall thermoelectric performance of Bi2
Se3
when nickel is introduced. |
| first_indexed | 2025-11-15T00:26:12Z |
| format | Article |
| id | oai:generic.eprints.org:16012 |
| institution | Universiti Kebangasaan Malaysia |
| institution_category | Local University |
| language | English |
| last_indexed | 2025-11-15T00:26:12Z |
| publishDate | 2020 |
| publisher | Penerbit Universiti Kebangsaan Malaysia |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | oai:generic.eprints.org:160122020-12-17T05:15:57Z http://journalarticle.ukm.my/16012/ First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3 Muhammad Zamir Mohyedin, Mohamad Fariz Mohamad Taib, Afiq Radzwan, Masnawi Mustaffa, Amiruddin Shaari, Ul-Haq, Bakhtiar Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya, Direct conversion of waste heat to electrical energy could address present energy challenges. Bi2 Se3 is one of few thermoelectric materials known to operate at room temperature. Comprehensive analysis using density functional theory was conducted to explore the effect of nickel doping on structural, electronic, and thermoelectric properties of Bi2 Se3 . Local density approximation (LDA) was used with an addition of spin-orbit coupling (SOC) and van der Waals interaction scheme consideration. Analysis of the effect of SOC was elaborated. It was found that nickel has changed the crystal structure of Bi2 Se3 . Nickel has also changed band structure and density of state that alter the thermoelectric performance. The decreased band gap has decreased the thermopower. However, it gives advantages to the improvement of electrical conductivity. Higher electrical conductivity has risen thermal conductivity. Despite the decreased thermopower and increased thermal conductivity, the higher electrical conductivity has improved the overall thermoelectric performance of Bi2 Se3 when nickel is introduced. Penerbit Universiti Kebangsaan Malaysia 2020-11 Article PeerReviewed application/pdf en http://journalarticle.ukm.my/16012/1/21.pdf Muhammad Zamir Mohyedin, and Mohamad Fariz Mohamad Taib, and Afiq Radzwan, and Masnawi Mustaffa, and Amiruddin Shaari, and Ul-Haq, Bakhtiar and Oskar Hasdinor Hassan, and Muhd Zu Azhan Yahya, (2020) First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3. Sains Malaysiana, 49 (11). pp. 2821-2832. ISSN 0126-6039 https://www.ukm.my/jsm/malay_journals/jilid49bil11_2020/KandunganJilid49Bil11_2020.html |
| spellingShingle | Muhammad Zamir Mohyedin, Mohamad Fariz Mohamad Taib, Afiq Radzwan, Masnawi Mustaffa, Amiruddin Shaari, Ul-Haq, Bakhtiar Oskar Hasdinor Hassan, Muhd Zu Azhan Yahya, First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3 |
| title | First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3 |
| title_full | First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3 |
| title_fullStr | First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3 |
| title_full_unstemmed | First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3 |
| title_short | First-principles study of structural, electronic and thermoelectric properties of nidoped Bi2 Se3 |
| title_sort | first-principles study of structural, electronic and thermoelectric properties of nidoped bi2 se3 |
| url | http://journalarticle.ukm.my/16012/ http://journalarticle.ukm.my/16012/ http://journalarticle.ukm.my/16012/1/21.pdf |