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| Autori principali: | , , , , , |
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| Natura: | Preprint |
| Pubblicazione: |
2025
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| Soggetti: | |
| Accesso online: | https://arxiv.org/abs/2510.00955 |
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| _version_ | 1866911187831095296 |
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| author | Ali, Ahmad Haider, Haris Azam, Sikander Talha, Muhammad Jawad, Muhammad Shakir, Imran |
| author_facet | Ali, Ahmad Haider, Haris Azam, Sikander Talha, Muhammad Jawad, Muhammad Shakir, Imran |
| contents | We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and thermodynamically stable, exhibiting negative formation energies of -2.6 eV (Sc2BeS4) and -2.2 eV (Sc2BeSe4). They feature direct band gaps of 1.8 eV and 1.2 eV, respectively, within the TB-mBJ approximation, indicating strong visible-light absorption. Optical analysis reveals high static dielectric constants (9.0 for S and 16.5 for Se), absorption peaks near 13.5 eV, and reflectivity below 30 percent. Thermoelectric calculations predict p-type conduction with Seebeck coefficients reaching 2.5e-4 V/K and electrical conductivities of 2.45e18 and 1.91e18 (Ohm m s)^-1 at 300 K. Power factors approach 1.25e11 W/K^2 m s, with a maximum dimensionless figure of merit (ZT) of 0.80 at 800 K. Calculated Debye temperatures (420 K for Sc2BeS4 and 360 K for Sc2BeSe4) imply low lattice thermal conductivity. These findings establish Sc2BeX4 chalcogenides as promising materials for photovoltaic and thermoelectric applications. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_00955 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Exploring Chalcogen Influence on Sc2BeX4 (X = S, Se) for Green Energy Applications Using DFT Ali, Ahmad Haider, Haris Azam, Sikander Talha, Muhammad Jawad, Muhammad Shakir, Imran Materials Science Computational Physics We present a first-principles density functional theory study of the structural, electronic, optical, and thermoelectric properties of Sc2BeX4 (X = S, Se) chalcogenides for energy applications. Both compounds are dynamically and thermodynamically stable, exhibiting negative formation energies of -2.6 eV (Sc2BeS4) and -2.2 eV (Sc2BeSe4). They feature direct band gaps of 1.8 eV and 1.2 eV, respectively, within the TB-mBJ approximation, indicating strong visible-light absorption. Optical analysis reveals high static dielectric constants (9.0 for S and 16.5 for Se), absorption peaks near 13.5 eV, and reflectivity below 30 percent. Thermoelectric calculations predict p-type conduction with Seebeck coefficients reaching 2.5e-4 V/K and electrical conductivities of 2.45e18 and 1.91e18 (Ohm m s)^-1 at 300 K. Power factors approach 1.25e11 W/K^2 m s, with a maximum dimensionless figure of merit (ZT) of 0.80 at 800 K. Calculated Debye temperatures (420 K for Sc2BeS4 and 360 K for Sc2BeSe4) imply low lattice thermal conductivity. These findings establish Sc2BeX4 chalcogenides as promising materials for photovoltaic and thermoelectric applications. |
| title | Exploring Chalcogen Influence on Sc2BeX4 (X = S, Se) for Green Energy Applications Using DFT |
| topic | Materials Science Computational Physics |
| url | https://arxiv.org/abs/2510.00955 |