Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones
The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory calculations implemented via the WIEN2k package. Our approach...
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| Format: | Article |
| Language: | English |
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AIP Publishing LLC
2025-01-01
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| Series: | AIP Advances |
| Online Access: | http://dx.doi.org/10.1063/5.0242686 |
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| author | A. Shukla Sadhana Matth Raghavendra Pal S. S. A. Warsi Himanshu Pandey |
| author_facet | A. Shukla Sadhana Matth Raghavendra Pal S. S. A. Warsi Himanshu Pandey |
| author_sort | A. Shukla |
| collection | DOAJ |
| description | The quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory calculations implemented via the WIEN2k package. Our approach begins with thorough structural optimization to determine the equilibrium lattice parameter and the atomic positions of the constituent elements within the unit cell of CoTiSi. Following this, we analyze the thermal transport properties of the alloy under the constant relaxation time approximation, which allows us to gain insights into its thermoelectric performance. Our calculations reveal a substantial Seebeck voltage and thermopower, with notably higher values for P-type doping than for N-type doping. This finding highlights the enhanced thermoelectric performance of P-type carriers in this material, providing a starting point for experimentalists to utilize this alloy for real device applications. |
| format | Article |
| id | doaj-art-b94bdce4bf5f4e2db41fcc26383af030 |
| institution | Kabale University |
| issn | 2158-3226 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | AIP Publishing LLC |
| record_format | Article |
| series | AIP Advances |
| spelling | doaj-art-b94bdce4bf5f4e2db41fcc26383af0302025-02-03T16:40:42ZengAIP Publishing LLCAIP Advances2158-32262025-01-01151015208015208-1010.1063/5.0242686Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtonesA. Shukla0Sadhana Matth1Raghavendra Pal2S. S. A. Warsi3Himanshu Pandey4Department of Physics, Integral University, Lucknow, Uttar Pradesh 226026, IndiaCondensed Matter & Low-Dimensional Systems Laboratory, Department of Physics, Sardar Vallabhbhai National Institute of Technology, Surat 395007, IndiaDepartment of Electronics Engineering, Sardar Vallabhbhai National Institute of Technology, Surat 395007, Gujarat, IndiaDepartment of Physics, Integral University, Lucknow, Uttar Pradesh 226026, IndiaCondensed Matter & Low-Dimensional Systems Laboratory, Department of Physics, Sardar Vallabhbhai National Institute of Technology, Surat 395007, IndiaThe quest for thermoelectric materials with high figures of merit is an ongoing and significant area of research. In this study, we investigate the thermoelectric properties of the CoTiSi half-Heusler alloy using density functional theory calculations implemented via the WIEN2k package. Our approach begins with thorough structural optimization to determine the equilibrium lattice parameter and the atomic positions of the constituent elements within the unit cell of CoTiSi. Following this, we analyze the thermal transport properties of the alloy under the constant relaxation time approximation, which allows us to gain insights into its thermoelectric performance. Our calculations reveal a substantial Seebeck voltage and thermopower, with notably higher values for P-type doping than for N-type doping. This finding highlights the enhanced thermoelectric performance of P-type carriers in this material, providing a starting point for experimentalists to utilize this alloy for real device applications.http://dx.doi.org/10.1063/5.0242686 |
| spellingShingle | A. Shukla Sadhana Matth Raghavendra Pal S. S. A. Warsi Himanshu Pandey Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones AIP Advances |
| title | Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones |
| title_full | Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones |
| title_fullStr | Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones |
| title_full_unstemmed | Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones |
| title_short | Electronic structure and thermoelectric properties of CoTiSi half-Heusler alloy: Doping overtones |
| title_sort | electronic structure and thermoelectric properties of cotisi half heusler alloy doping overtones |
| url | http://dx.doi.org/10.1063/5.0242686 |
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