Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers
The growing interest in thermoelectric materials stems from their capability to convert thermal energy into electrical power, addressing critical challenges in sustainable energy generation and utilization. While maximizing the Seebeck coefficient is crucial, this can be achieved not solely by focus...
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Elsevier
2025-01-01
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2211379724007654 |
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| author | Victor José Ramirez Rivera Fredy Mamani Gonzalo Maurício Jeomar Piotrowski Efracio Mamani Flores |
| author_facet | Victor José Ramirez Rivera Fredy Mamani Gonzalo Maurício Jeomar Piotrowski Efracio Mamani Flores |
| author_sort | Victor José Ramirez Rivera |
| collection | DOAJ |
| description | The growing interest in thermoelectric materials stems from their capability to convert thermal energy into electrical power, addressing critical challenges in sustainable energy generation and utilization. While maximizing the Seebeck coefficient is crucial, this can be achieved not solely by focusing on electrical conductivity, but rather through the reduction of lattice thermal conductivity (κl), which is influenced by material anharmonicity. This ab initio study, based on density functional theory, investigates the thermoelectric properties of α-In2S3 and α-In2Se3 monolayers, through a detailed analysis of phonon modes, revealing that these materials exhibit low group velocities in acoustic (ZA, TA, LA) and optical modes, short phonon lifetimes, and high Grüneisen parameters, suggesting strong anharmonicity, especially at low frequencies. At room temperature, significantly low κl values of 1.90 W m−1 K−1 and 0.56 W m−1 K−1 are predicted for α-In2S3 and α-In2Se3, respectively, highlighting their potential for thermoelectric applications. Low-frequency optical modes play a dominant role in the total lattice thermal conductivity, contributing 41.54% and 36.78% in α-In2S3 and α-In2Se3, respectively. This results in dimensionless figures of merit (ZT) reaching 1.12 and 2.30 at 900 K for α-In2S3 and α-In2Se3, respectively, under n-type doping, underscoring the viability of these materials for efficient n-type and p-type thermoelectric devices. These findings not only advance our understanding of anharmonicity-induced thermoelectric performance in 2D materials but also pave the way for the design of more efficient energy conversion devices, potentially contributing to future energy policies focused on sustainable and clean energy technologies. |
| format | Article |
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| institution | Kabale University |
| issn | 2211-3797 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
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| series | Results in Physics |
| spelling | doaj-art-c86f9a23f3f0474ca53928721dc5f3272025-01-18T05:04:30ZengElsevierResults in Physics2211-37972025-01-0168108080Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayersVictor José Ramirez Rivera0Fredy Mamani Gonzalo1Maurício Jeomar Piotrowski2Efracio Mamani Flores3Department of Physics, Jorge Basadre Grohmann National University, Tacna, Peru; Corresponding authors.Department of Physics, Jorge Basadre Grohmann National University, Tacna, PeruDepartment of Physics, Federal University of Pelotas, Pelotas, Rio Grande do Sul, BrazilDepartment of Physics, Jorge Basadre Grohmann National University, Tacna, Peru; Corresponding authors.The growing interest in thermoelectric materials stems from their capability to convert thermal energy into electrical power, addressing critical challenges in sustainable energy generation and utilization. While maximizing the Seebeck coefficient is crucial, this can be achieved not solely by focusing on electrical conductivity, but rather through the reduction of lattice thermal conductivity (κl), which is influenced by material anharmonicity. This ab initio study, based on density functional theory, investigates the thermoelectric properties of α-In2S3 and α-In2Se3 monolayers, through a detailed analysis of phonon modes, revealing that these materials exhibit low group velocities in acoustic (ZA, TA, LA) and optical modes, short phonon lifetimes, and high Grüneisen parameters, suggesting strong anharmonicity, especially at low frequencies. At room temperature, significantly low κl values of 1.90 W m−1 K−1 and 0.56 W m−1 K−1 are predicted for α-In2S3 and α-In2Se3, respectively, highlighting their potential for thermoelectric applications. Low-frequency optical modes play a dominant role in the total lattice thermal conductivity, contributing 41.54% and 36.78% in α-In2S3 and α-In2Se3, respectively. This results in dimensionless figures of merit (ZT) reaching 1.12 and 2.30 at 900 K for α-In2S3 and α-In2Se3, respectively, under n-type doping, underscoring the viability of these materials for efficient n-type and p-type thermoelectric devices. These findings not only advance our understanding of anharmonicity-induced thermoelectric performance in 2D materials but also pave the way for the design of more efficient energy conversion devices, potentially contributing to future energy policies focused on sustainable and clean energy technologies.http://www.sciencedirect.com/science/article/pii/S2211379724007654BTTDFTMonolayerPhonon transportThermoelectric material |
| spellingShingle | Victor José Ramirez Rivera Fredy Mamani Gonzalo Maurício Jeomar Piotrowski Efracio Mamani Flores Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers Results in Physics BTT DFT Monolayer Phonon transport Thermoelectric material |
| title | Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers |
| title_full | Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers |
| title_fullStr | Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers |
| title_full_unstemmed | Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers |
| title_short | Exploring Anharmonicity-induced high thermoelectric performance in α-In2X3 (X=S, Se) monolayers |
| title_sort | exploring anharmonicity induced high thermoelectric performance in α in2x3 x s se monolayers |
| topic | BTT DFT Monolayer Phonon transport Thermoelectric material |
| url | http://www.sciencedirect.com/science/article/pii/S2211379724007654 |
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