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Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes
Abstract
The structure and electronic properties of single-layered carbon nitride graphenes are examined computationally with hybrid-exchange functionals in periodic density functional theory calculations. Unlike pure carbon graphene that provides a metallic nanomaterial, carbon nitride graphenes form semiconductors with band gaps ranging up to 5 eV. The band gap is sensitive to external perturbations that can be introduced chemically by adatom adsorption or physically by constraining the lattice parameter. Carbon nitride graphenes could possibly pave the way for a new range of smaller and faster transistors, as well as have useful sensing and actuating properties.
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Citations
Cites
Density-functional thermochemistry. III. The role of exact exchange
Becke, A. D. (1993) · The Journal of Chemical Physics · doi:10.1063/1.464913 · Cited by 103,767
Slonczewski, J. C., & Weiss, P. R. (1958) · Physical Review · doi:10.1103/physrev.109.272 · Cited by 1,647
Cited by
Wang, H., Maiyalagan, T., & Wang, X. (2012) · ACS Catalysis · doi:10.1021/cs200652y · Cited by 3,618
Metal-Free Catalysts for Oxygen Reduction Reaction
Dai, L., Xue, Y., Qu, L., Choi, H.-J., & Baek, J.-B. (2015) · Chemical Reviews · doi:10.1021/cr5003563 · Cited by 2,380
Zheng, Q., Durkin, D. P., Elenewski, J. E., Sun, Y., Banek, N. A., Hua, L., Chen, H., Wagner, M. J., Zhang, W., & Shuai, D. (2016) · Environmental Science & Technology · doi:10.1021/acs.est.6b02579 · Cited by 328
Soo, L. T., Loh, K. S., Mohamad, A. B., Daud, W. R. W., & Wong, W. Y. (2015) · Applied Catalysis A: General · doi:10.1016/j.apcata.2015.03.008 · Cited by 111
Metadata
- Authors
- Deifallah, M., McMillan, P. F., & Corà, F.
- Venue
- The Journal of Physical Chemistry C
- Publisher
- American Chemical Society (ACS)
- Published
- 2008-03-18
- Volume
- 112
- Issue
- 14
- Pages
- 5447-5453
- ISSN
- 1932-7447 (ISSN-L)
- 1932-7455
- OpenAlex
- W1990272597
- Cited by
- 402
- References
- 2
- FWCI
- 5.39
- Type
- journal article
- Language
- en
- Open access
- closed
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- Deifallah, M., McMillan, P. F., & Corà, F. (2008). Electronic and Structural Properties of Two-Dimensional Carbon Nitride Graphenes. The Journal of Physical Chemistry C. https://doi.org/10.1021/jp711483t
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