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

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.
Authors:
; ; ;  [1] ;  [1] ;  [2]
  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)
Publication Date:
OSTI Identifier:
22475800
Resource Type:
Journal Article
Resource Relation:
Journal Name: Materials Research Bulletin; Journal Volume: 66; Other Information: Copyright (c) 2015 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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