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| Main Authors: | , , , , , , , , , , |
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| Format: | Preprint |
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2025
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2510.15523 |
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| _version_ | 1866917021514465280 |
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| author | Danish, Mazhar Hussain Aligayev, Amil Muhammad, Zahir Chen, Tao Mansoor, Adil Rahman, Zia Ur Dominguez-Gutierrez, F. J. Li, Di Zhang, Jian Zheng, Zhuang Hao Qin, Xiaoying |
| author_facet | Danish, Mazhar Hussain Aligayev, Amil Muhammad, Zahir Chen, Tao Mansoor, Adil Rahman, Zia Ur Dominguez-Gutierrez, F. J. Li, Di Zhang, Jian Zheng, Zhuang Hao Qin, Xiaoying |
| contents | Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical conductivity (sigma), a low power factor (PF), and high lattice thermal conductivity (k_L), which restrict its overall TE performance. Here, we show that through co-doping of Nb for W and Te for Se in WSe2, its power factor increases 17-fold, reaching 8.91 microW cm^-1 K^-2 at 850 K. Simultaneously, its lattice thermal conductivity (k_L) decreases from 1.70 W m^-1 K^-1 to 0.48 W m^-1 K^-1. Experiments and density functional theory (DFT) analysis demonstrate that the enhancement of PF is linked to an increased density of states, higher effective mass (md*), improved mobility (mu), and elevated electrical conductivity (sigma) owing to the replacement of Se2- with Te2-; while the observed 72% reduction in k_L results primarily from phonon scattering at Te-Se and Nb-W defects. As a result, a remarkable ZT_max ~ 1 is obtained at 850 K for the sample W0.95Nb0.05Se2-yTey with y = 0.3, which is about a 30-fold increase compared to WSe2, proving that Nb and Te co-doping in WSe2 can significantly boost its TE performance. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_15523 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Synergistic modulation of band structure and phonon transport for higher thermoelectric performance of WSe2 Danish, Mazhar Hussain Aligayev, Amil Muhammad, Zahir Chen, Tao Mansoor, Adil Rahman, Zia Ur Dominguez-Gutierrez, F. J. Li, Di Zhang, Jian Zheng, Zhuang Hao Qin, Xiaoying Materials Science Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical conductivity (sigma), a low power factor (PF), and high lattice thermal conductivity (k_L), which restrict its overall TE performance. Here, we show that through co-doping of Nb for W and Te for Se in WSe2, its power factor increases 17-fold, reaching 8.91 microW cm^-1 K^-2 at 850 K. Simultaneously, its lattice thermal conductivity (k_L) decreases from 1.70 W m^-1 K^-1 to 0.48 W m^-1 K^-1. Experiments and density functional theory (DFT) analysis demonstrate that the enhancement of PF is linked to an increased density of states, higher effective mass (md*), improved mobility (mu), and elevated electrical conductivity (sigma) owing to the replacement of Se2- with Te2-; while the observed 72% reduction in k_L results primarily from phonon scattering at Te-Se and Nb-W defects. As a result, a remarkable ZT_max ~ 1 is obtained at 850 K for the sample W0.95Nb0.05Se2-yTey with y = 0.3, which is about a 30-fold increase compared to WSe2, proving that Nb and Te co-doping in WSe2 can significantly boost its TE performance. |
| title | Synergistic modulation of band structure and phonon transport for higher thermoelectric performance of WSe2 |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.15523 |