Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights
This research paper delves into the optoelectronic and thermoelectric properties of the quaternary layered selenide compound CsZrCuSe3, employing a comprehensive computational approach based on density functional theory (DFT) with the HSE06 functional and Boltzmann transport theory. CsZrCuSe3 is a q...
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| Format: | Article |
| Language: | English |
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Elsevier
2024-02-01
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| Series: | Results in Physics |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724000779 |
| _version_ | 1797306927595651072 |
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| author | Souraya Goumri-Said Adil Alshoaibi Sikander Azam Rabah Khenata Bakhtiar Ul Haq Md. Ferdous Rahman Mohammed Benali Kanoun |
| author_facet | Souraya Goumri-Said Adil Alshoaibi Sikander Azam Rabah Khenata Bakhtiar Ul Haq Md. Ferdous Rahman Mohammed Benali Kanoun |
| author_sort | Souraya Goumri-Said |
| collection | DOAJ |
| description | This research paper delves into the optoelectronic and thermoelectric properties of the quaternary layered selenide compound CsZrCuSe3, employing a comprehensive computational approach based on density functional theory (DFT) with the HSE06 functional and Boltzmann transport theory. CsZrCuSe3 is a quaternary chalcogenide compound with a tunable bandgap, making it a promising candidate for optoelectronic applications such as photodetectors, solar cells, and LEDs. The electronic properties of CsZrCuSe3 were investigated, revealing a direct bandgap of 1.32 eV at the Γ point. The optical properties, including the dielectric constant and optical conductivity, were analyzed, demonstrating strong absorption in the violet-blue range. Furthermore, the paper explores the thermoelectric properties of CsZrCuSe3, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and the figure of merit (ZT). These properties exhibit intriguing behavior dependent on temperature and chemical potential, with an anomaly observed in the Seebeck coefficient at specific chemical potentials. This anomaly presents an opportunity to gain insights into the complex interplay of electronic properties in semiconductor materials, potentially leading to advancements in thermoelectric applications. Further research and collaboration are essential to decipher the underlying mechanisms and optimize the material for practical use in various technological applications. |
| first_indexed | 2024-03-08T00:49:55Z |
| format | Article |
| id | doaj.art-52b36bc344ef4052957a3c4b32039827 |
| institution | Directory Open Access Journal |
| issn | 2211-3797 |
| language | English |
| last_indexed | 2024-03-08T00:49:55Z |
| publishDate | 2024-02-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Results in Physics |
| spelling | doaj.art-52b36bc344ef4052957a3c4b320398272024-02-15T05:23:52ZengElsevierResults in Physics2211-37972024-02-0157107395Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insightsSouraya Goumri-Said0Adil Alshoaibi1Sikander Azam2Rabah Khenata3Bakhtiar Ul Haq4Md. Ferdous Rahman5Mohammed Benali Kanoun6Physics Department, College of Science and General Studies, Alfaisal University, P.O. Box 50927, Riyadh 11533, Saudi Arabia; Corresponding authors.Department of Physics, College of Science, King Faisal University, P.O. Box 400, Al Ahsa 31982, Saudi Arabia; Corresponding authors.Department of Physics, Faculty of Engineering and Applied Sciences, Riphah International University, Haji Complex I-14, Islamabad, PakistanLaboratoire de Physique Quantique et de Modélisation Mathématique de la Matière (LPQ3M), Université de Mascara, 29000, AlgeriaFaculty of Science Education, Jeju National University, Jeju 63243, Republic of KoreaAdvanced Energy Materials and Solar Cell Research Laboratory, Department of Electrical and Electronic Engineering, Begum Rokeya University, Rangpur 5400, BangladeshDepartment of Mathematics and Sciences, College of Humanities and Sciences, Prince Sultan University, P.O. Box 66833, Riyadh 11586, Saudi ArabiaThis research paper delves into the optoelectronic and thermoelectric properties of the quaternary layered selenide compound CsZrCuSe3, employing a comprehensive computational approach based on density functional theory (DFT) with the HSE06 functional and Boltzmann transport theory. CsZrCuSe3 is a quaternary chalcogenide compound with a tunable bandgap, making it a promising candidate for optoelectronic applications such as photodetectors, solar cells, and LEDs. The electronic properties of CsZrCuSe3 were investigated, revealing a direct bandgap of 1.32 eV at the Γ point. The optical properties, including the dielectric constant and optical conductivity, were analyzed, demonstrating strong absorption in the violet-blue range. Furthermore, the paper explores the thermoelectric properties of CsZrCuSe3, including the Seebeck coefficient, electrical conductivity, thermal conductivity, and the figure of merit (ZT). These properties exhibit intriguing behavior dependent on temperature and chemical potential, with an anomaly observed in the Seebeck coefficient at specific chemical potentials. This anomaly presents an opportunity to gain insights into the complex interplay of electronic properties in semiconductor materials, potentially leading to advancements in thermoelectric applications. Further research and collaboration are essential to decipher the underlying mechanisms and optimize the material for practical use in various technological applications.http://www.sciencedirect.com/science/article/pii/S2211379724000779Quaternary chalcogenide (CsZrCuSe3)Optoelectronic propertiesThermoelectric propertiesDensity Functional Theory (DFT)Figure of merit (ZT) |
| spellingShingle | Souraya Goumri-Said Adil Alshoaibi Sikander Azam Rabah Khenata Bakhtiar Ul Haq Md. Ferdous Rahman Mohammed Benali Kanoun Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights Results in Physics Quaternary chalcogenide (CsZrCuSe3) Optoelectronic properties Thermoelectric properties Density Functional Theory (DFT) Figure of merit (ZT) |
| title | Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights |
| title_full | Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights |
| title_fullStr | Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights |
| title_full_unstemmed | Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights |
| title_short | Unraveling essential optoelectronic and thermoelectric excellence in CsZrCuSe3 with hybrid functional and Boltzmann transport insights |
| title_sort | unraveling essential optoelectronic and thermoelectric excellence in cszrcuse3 with hybrid functional and boltzmann transport insights |
| topic | Quaternary chalcogenide (CsZrCuSe3) Optoelectronic properties Thermoelectric properties Density Functional Theory (DFT) Figure of merit (ZT) |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724000779 |
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