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  Novel elastic, lattice dynamics and thermodynamic properties of metallic single-layer transition metal phosphides: 2H-M2P (Mo2P, W2P, Nb2P and Ta2P)

Yin, J., Wu, B., Wang, Y., Li, Z., Yao, Y., Jiang, Y., et al. (2018). Novel elastic, lattice dynamics and thermodynamic properties of metallic single-layer transition metal phosphides: 2H-M2P (Mo2P, W2P, Nb2P and Ta2P). Journal of Physics: Condensed Matter, 30(13): 135701. doi:10.1088/1361-648X/aaaf3c.

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 Creators:
Yin, Jiuren1, 2, Author
Wu, Bozhao2, Author
Wang, Yanggang3, Author           
Li, Zhimi2, Author
Yao, Yuanpeng2, Author
Jiang, Yong1, 2, Author
Ding, Yanhuai1, 2, Author
Xu, Fu2, Author
Zhang, Ping1, 2, Author
Affiliations:
1Institute of Rheological Mechanics, Xiangtan University, Hunan 411105, People's Republic of China, ou_persistent22              
2College of Civil Engineering and Mechanics, Xiangtan University, Hunan 411105, People's Republic of China, ou_persistent22              
3Theory, Fritz Haber Institute, Max Planck Society, ou_634547              

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 Abstract: Recently, there has been a surge of interest in the research of two-dimensional (2D) phosphides due to their unique physical properties and wide applications. Transition metal phosphides 2H-M2P (Mo2P, W2P, Nb2P and Ta2P) show considerable catalytic activity and energy storage potential. However, the electronic structure and mechanical properties of 2D 2H-M2Ps are still unrevealed. Here, first-principles calculations are employed to investigate the lattice dynamics, elasticity and thermodynamic properties of 2H-M2Ps. Results show that M2Ps with lower stiffness exhibit remarkable lateral deformation under unidirectional loads. Due to the largest average Grüneisen parameter, single-layer Nb2P has the strongest anharmonic vibrations, resulting in the highest thermal expansion coefficient. The lattice thermal conductivities of Ta2P, WP and Nb2P contradict classical theory, which would predict a smaller thermal conductivity due to the much heavier atom mass. Moreover, the calculations also demonstrate that the thermal conductivity of Ta2P is the highest as well as the lowest thermal expansion, owing to its weak anharmonic phonon scattering and the lowest average Grüneisen parameter. The insight provided by this study may be useful for future experimental and theoretical studies concerning 2D transition metal phosphide materials.

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Language(s): eng - English
 Dates: 2018-02-092018-01-032018-02-142018-03-022018-04-04
 Publication Status: Issued
 Pages: 8
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1088/1361-648X/aaaf3c
 Degree: -

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Title: Journal of Physics: Condensed Matter
Source Genre: Journal
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Publ. Info: Bristol : IOP Publishing
Pages: 8 Volume / Issue: 30 (13) Sequence Number: 135701 Start / End Page: - Identifier: ISSN: 0953-8984
CoNE: https://pure.mpg.de/cone/journals/resource/954928562478