Journal
PHYSICAL REVIEW B
Volume 87, Issue 23, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.87.235441
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Funding
- Fluid Interface Reactions, Structures and Transport (FIRST) Center
- Energy Frontier Research Center by the US Department of Energy, Office of Science, Office of Basic Energy Sciences
- Office of Science of the US Department of Energy [DE-AC02-05CH11231]
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Density functional theory simulations with conventional (PBE) and hybrid (HSE06) functionals were performed to investigate the structural and electronic properties of MXene monolayers, Tin+1Cn and Tin+1Nn (n = 1-9) with surfaces terminated by O, F, H, and OH groups. We find that PBE and HSE06 give similar results. Without functional groups, MXenes have magnetically ordered ground states. All the studied materials are metallic except for Ti2CO2, which we predict to be semiconducting. The calculated density of states at the Fermi level of the thicker MXenes (n >= 5) is much higher than for thin MXenes, indicating that properties such as electronic conductivity and surface chemistry will be different. In general, the carbides and nitrides behave differently with the same functional groups.
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