A multifunctional Mg2Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature

文献情報

出版日 2023-11-28

DOI 10.1039/D3TA06260K

インパクトファクター 12.732

著者

Xin Yu, Jiafei Pang, Jingning Zuo, Xiaoyu Kuang, Cheng Lu

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要旨

Flexible thermoelectric materials exhibit robust fracture resistance, rendering them highly promising for applications in wearable thermoelectric devices. Here, we design an environmentally friendly two-dimensional (2D) magnesium–silicon monolayer with negative Poisson's ratio and high thermoelectric conversion efficiency by CALYPSO package and first-principles calculations. The calculations indicate that the stable 2D Mg2Si monolayer is a semiconductor with in-plane negative Poisson's ratio of −0.364. The thermoelectric figure of merit (ZT) values of the p-type doped Mg2Si monolayer in the x direction are 2.51 at room temperature and 3.92 at 500 K, exceeding the threshold value of 2.0 for conventional thermoelectric materials. The remarkable thermoelectric performance of the Mg2Si monolayer is attributed to the presence of resonant bonds between magnesium and silicon atoms, as well as the strong coupling between acoustic and optical phonon modes, leading to pronounced phonon anharmonicity. In addition, the four-phonon scattering process also effectively reduces the lattice thermal conductivity. And since a portion of phonon mean free paths are lower than the Ioffe–Regel limit, a two-channel model is considered for calculating the lattice thermal conductivity. These findings offer valuable insights into comprehending the diverse structural, thermoelectric, and mechanical properties of the Mg2Si monolayer, and provide an avenue for the exploration and development of wearable thermoelectric devices.

掲載誌

Journal of Materials Chemistry A

CiteScore: 19.5

自己引用率: 4.7%

年間論文数: 2211

Journal of Materials Chemistry A, B & C cover high quality studies across all fields of materials chemistry. The journals focus on those theoretical or experimental studies that report new understanding, applications, properties and synthesis of materials. The journals have a strong history of publishing quality reports of interest to interdisciplinary communities and providing an efficient and rigorous service through peer review and publication. The journals are led by an international team of Editors-in-Chief and Associate Editors who are all active researchers in their fields. Journal of Materials Chemistry A, B & C are separated by the intended application of the material studied. Broadly, applications in energy and sustainability are of interest to Journal of Materials Chemistry A, applications in biology and medicine are of interest to Journal of Materials Chemistry B, and applications in optical, magnetic and electronic devices are of interest to Journal of Materials Chemistry C. More than one Journal of Materials Chemistry journal may be suitable for certain fields and researchers are encouraged to submit their paper to the journal that they feel best fits for their particular article. Example topic areas within the scope of Journal of Materials Chemistry A are listed below. This list is neither exhaustive nor exclusive. Artificial photosynthesis Batteries Carbon dioxide conversion Catalysis Fuel cells Gas capture/separation/storage Green/sustainable materials Hydrogen generation Hydrogen storage Photocatalysis Photovoltaics Self-cleaning materials Self-healing materials Sensors Supercapacitors Thermoelectrics Water splitting Water treatment

A multifunctional Mg2Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature

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Journal of Materials Chemistry A

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