Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 121, Issue 5, Pages 2669-2674Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.6b09960
Keywords
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Funding
- China by the National Natural Science Foundation of China [11404128, U1304612, U1404608, 11274136, 11534003]
- National Key Research and Development Program of China [2016YFB0201200]
- Postdoctoral Science Foundation of China [2015M581766, 2014M551181, 2015T80294]
- Young Core Instructor Foundation of Henan Province [2015GGJS-122]
- Science Technology Innovation Talents in Universities of Henan Province [16HASTIT047]
- USA by Department of Defense [W911NF-12-1-0083]
- EFree
- Energy Frontier Research Center - DOE, Office of Science, Basic Energy Sciences [DE-SC-0001057]
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Atomically thin 2D materials have drawn great attention due to their many potential applications. We herein report two novel structures of 2D C4N identified by first principles calculations in combination with a swarm structure search. These two structures (with symmetry of PM and P2/m) are almost degenerate in energy (with only 4 meV/atom difference) and exhibit quite similar structural topologies, both consisting of alternative arrays of C-N hexagon and arrays of C-N pentagon-octagon-pentagon. The Pm structure is semiconducting with a direct band gap of 90 meV at HSE. In contrast, the P2/m structure is a zero-band-gap semimeIal and possesses the distorted Dirac cone, showing the direction-dependent Fermi velocity land electronic properties. Thus the predicted C4N monolayers are promising for applications in nanoelectronics.
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