The physical properties of Li-doped g-C{sub 3}N{sub 4} monolayer sheet investigated by the first-principles

Journal Article · Mon Jun 15 00:00:00 EDT 2015 · Materials Research Bulletin

DOI:https://doi.org/10.1016/J.MATERRESBULL.2015.02.044· OSTI ID:22475800

Ruan, Linwei; Xu, Gengsheng; Gu, Lina; Li, Cun ^[1]; Zhu, Yujun ^[1]; Lu, Yunxiang ^[2]

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1. Laboratory of Advanced Porous Materials, School of Chemistry and Chemical Engineering, Anhui University, Hefei 230601 (China)
2. School of Chemistry and Molecular Engineering, East China University of Science and Technology, Shanghai 200237 (China)

Highlights: • Systematically research on Li-doped g-C{sub 3}N{sub 4} monolayer sheets by first-principles calculation. • Optimal dopant concentration for optical absorption is 7.12%. • Thermodynamics stability of the doped substrate g-C{sub 3}N{sub 4} decreased with Li dopant concentration increasing. • The values of work function Φ decreased monotonously with the increasing of Li dopant concentration. - Abstract: The geometric, electronic, optical properties, thermodynamic stability, and work function of Li-doped g-C{sub 3}N{sub 4} monolayer were investigated by the first-principles calculation. It was found that the Li atoms were preferentially substituted the open-hollow sites of g-C{sub 3}N{sub 4}. Interestingly, the “odd” number of Li doped g-C{sub 3}N{sub 4} showed metallic properties, while the “even” number of Li atoms widened the band gap of g-C{sub 3}N{sub 4}. The HOMO and LUMO distributions reveal that the active sites located at edge N and C atoms for both pristine and the Li-doped g-C{sub 3}N{sub 4}. In addition, thermodynamic analysis showed that the doped Li atoms reduced the thermodynamic stability of g-C{sub 3}N{sub 4} monolayer sheets.

• OSTI ID: 22475800
• Journal Information: Materials Research Bulletin, Vol. 66; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); ISSN 0025-5408
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ABSORPTION
CARBON NITRIDES
COMPUTERIZED SIMULATION
DISTRIBUTION
DOPED MATERIALS
ELECTRICAL PROPERTIES
LITHIUM ADDITIONS
OPTICAL PROPERTIES
STABILITY
SUBSTRATES
SURFACES
THERMODYNAMIC PROPERTIES
WORK FUNCTIONS