Journal
NANOTECHNOLOGY
Volume 29, Issue 16, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-6528/aaad48
Keywords
lithium-ion batteries; MoN; density functional theory; ab initio molecular dynamics; two-dimensional materials
Funding
- National Natural Science Foundation of China [11604019, 61574020, 61376018]
- Ministry of Science and Technology of China [2016YFA0301300]
- Research Innovation Fund for College Students of Beijing University of Posts
- Fund of State Key Laboratory of Information Photonics and Optical Communications (Beijing University of Posts and Telecommunications) [IPOC2016ZT11]
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Recently, two-dimensional (2D) metallic MoN was manufactured successfully in experiment. Its intrinsic properties remain to be explored theoretically, in depth. The intrinsic properties of a MoN monolayer are investigated by first-principles calculations. The distinct geometric properties of the outermost Mo and N surfaces are discovered. We predict an extremely high work function of 6.3 eV of the N surface, which indicates the great value of the 2D MoN for application in the semiconductor industry. We further explore the potential of 2D MoN as anode material for lithium-ion batteries. It is found that the adsorption energy of a single Li atom on an MoN surface can be as low as -4.04 eV. The small diffusion barriers (0.41 eV) and high theoretical maximum capacity (406 mAh . g(-1)with the inclusion of multilayer adsorption) all imply an outstanding lithium-ion battery performance by 2D MoN.
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