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Title: Modeling of electronic and optical properties of C3N4 within DFT frame
Authors: Lei, X.
Boukhvalov, D. W.
Zatsepin, A. F.
Issue Date: 2019
Publisher: American Institute of Physics Inc.
Citation: Lei X. Modeling of electronic and optical properties of C3N4 within DFT frame / X. Lei, D. W. Boukhvalov, A. F. Zatsepin. — DOI 10.1063/1.5134284 // AIP Conference Proceedings. — 2019. — Vol. 2174. — 020133.
Abstract: The electronic and optical properties of bulk-, supercell- and nanocluster-C3N4 are studied by the first- principles calculations within the framework of the density functional theory (DFT). The results show that C3N4 is indirect band gap semiconductors, from total densities of states and partial densities of states of carbonitride, it was found that valence band occupied by N 2p states, conduction band occupied by C 2p states. The optical properties of C3N4 show that there are two absorption peaks for light absorption in the ultraviolet region, the light permeability spectrum displays the wide photoconductive response interval and a high peak of C3N4. These results demonstrate that the materials C3N4 with good optical conductivity is prospective in the field of photoelectric equipment. © 2019 Author(s).
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85076587974
PURE ID: 11727129
ISSN: 0094243X
ISBN: 9780735419216
DOI: 10.1063/1.5134284
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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