Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory
Abstract Good thermoelectric performance is being sought to face major problems related to energy, especially in the concern of the usage of energy on environmental impact. In this work, we investigate the underlying mechanism to enhance the thermoelectric performance of bismuth selenide (Bi2Se3) by...
| Main Authors: | , , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
SpringerOpen
2020-08-01
|
| Series: | Materials for Renewable and Sustainable Energy |
| Subjects: | |
| Online Access: | http://link.springer.com/article/10.1007/s40243-020-00176-4 |
| _version_ | 1818511246435024896 |
|---|---|
| author | Muhammad Zamir Mohyedin Mohamad Fariz Mohamad Taib Afiq Radzwan M. Mustaffa Amiruddin Shaari Oskar Hasdinor Hassan Ab Malik Marwan Ali Bakhtiar Ul Haq Muhd Zu Azhan Yahya |
| author_facet | Muhammad Zamir Mohyedin Mohamad Fariz Mohamad Taib Afiq Radzwan M. Mustaffa Amiruddin Shaari Oskar Hasdinor Hassan Ab Malik Marwan Ali Bakhtiar Ul Haq Muhd Zu Azhan Yahya |
| author_sort | Muhammad Zamir Mohyedin |
| collection | DOAJ |
| description | Abstract Good thermoelectric performance is being sought to face major problems related to energy, especially in the concern of the usage of energy on environmental impact. In this work, we investigate the underlying mechanism to enhance the thermoelectric performance of bismuth selenide (Bi2Se3) by employing density functional theory (DFT) followed by the Boltzmann transport equation under relaxation time approximation. The structural, electronic, and thermoelectric properties were calculated and analyzed. From the analysis of combined results of thermoelectric properties and electronic properties as the function of the Fermi level, we found that the power factor of Bi2Se3 is improved by increasing electrical conductivity that contributed by the large density of states and light effective mass of charge carriers. The figure of merit, on the other hand, is enhanced by increasing Seebeck coefficient that contributed by heavy effective mass and decreasing thermal conductivity that contributed by low density of states. We also found that both power factor and figure of merit can be improved through n-type doping at 300 K and p-type doping at higher temperature (400 K and 500 K). |
| first_indexed | 2024-12-10T23:30:46Z |
| format | Article |
| id | doaj.art-43f732a80f014ce78e7c6d5412dba124 |
| institution | Directory Open Access Journal |
| issn | 2194-1459 2194-1467 |
| language | English |
| last_indexed | 2024-12-10T23:30:46Z |
| publishDate | 2020-08-01 |
| publisher | SpringerOpen |
| record_format | Article |
| series | Materials for Renewable and Sustainable Energy |
| spelling | doaj.art-43f732a80f014ce78e7c6d5412dba1242022-12-22T01:29:23ZengSpringerOpenMaterials for Renewable and Sustainable Energy2194-14592194-14672020-08-01931910.1007/s40243-020-00176-4Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theoryMuhammad Zamir Mohyedin0Mohamad Fariz Mohamad Taib1Afiq Radzwan2M. Mustaffa3Amiruddin Shaari4Oskar Hasdinor Hassan5Ab Malik Marwan Ali6Bakhtiar Ul Haq7Muhd Zu Azhan Yahya8Faculty of Applied Sciences, Universiti Teknologi MARA (UiTM)Faculty of Applied Sciences, Universiti Teknologi MARA (UiTM)Faculty of Science, Universiti Teknologi MalaysiaFaculty of Applied Sciences, Universiti Teknologi MARA (UiTM)Faculty of Science, Universiti Teknologi MalaysiaIonic, Materials and Devices (iMADE) Research Laboratory, Institute of Science, Universiti Teknologi MARA (UiTM)Faculty of Applied Sciences, Universiti Teknologi MARA (UiTM)Advanced Functional Materials and Optoelectronics Laboratory (AFMOL), Faculty of Science, King Khalid UniversityFaculty of Defence Science and Technology, Universiti Pertahanan Nasional MalaysiaAbstract Good thermoelectric performance is being sought to face major problems related to energy, especially in the concern of the usage of energy on environmental impact. In this work, we investigate the underlying mechanism to enhance the thermoelectric performance of bismuth selenide (Bi2Se3) by employing density functional theory (DFT) followed by the Boltzmann transport equation under relaxation time approximation. The structural, electronic, and thermoelectric properties were calculated and analyzed. From the analysis of combined results of thermoelectric properties and electronic properties as the function of the Fermi level, we found that the power factor of Bi2Se3 is improved by increasing electrical conductivity that contributed by the large density of states and light effective mass of charge carriers. The figure of merit, on the other hand, is enhanced by increasing Seebeck coefficient that contributed by heavy effective mass and decreasing thermal conductivity that contributed by low density of states. We also found that both power factor and figure of merit can be improved through n-type doping at 300 K and p-type doping at higher temperature (400 K and 500 K).http://link.springer.com/article/10.1007/s40243-020-00176-4ThermoelectricityDensity functional theoryElectronicSeebeck coefficientFigure of meritPower factor |
| spellingShingle | Muhammad Zamir Mohyedin Mohamad Fariz Mohamad Taib Afiq Radzwan M. Mustaffa Amiruddin Shaari Oskar Hasdinor Hassan Ab Malik Marwan Ali Bakhtiar Ul Haq Muhd Zu Azhan Yahya Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory Materials for Renewable and Sustainable Energy Thermoelectricity Density functional theory Electronic Seebeck coefficient Figure of merit Power factor |
| title | Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory |
| title_full | Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory |
| title_fullStr | Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory |
| title_full_unstemmed | Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory |
| title_short | Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory |
| title_sort | enhanced mechanism of thermoelectric performance of bi2se3 using density functional theory |
| topic | Thermoelectricity Density functional theory Electronic Seebeck coefficient Figure of merit Power factor |
| url | http://link.springer.com/article/10.1007/s40243-020-00176-4 |
| work_keys_str_mv | AT muhammadzamirmohyedin enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory AT mohamadfarizmohamadtaib enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory AT afiqradzwan enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory AT mmustaffa enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory AT amiruddinshaari enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory AT oskarhasdinorhassan enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory AT abmalikmarwanali enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory AT bakhtiarulhaq enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory AT muhdzuazhanyahya enhancedmechanismofthermoelectricperformanceofbi2se3usingdensityfunctionaltheory |