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Author Ruan, Linwei ♦ Xu, Gengsheng ♦ Gu, Lina ♦ Li, Cun ♦ Zhu, Yujun ♦ Lu, Yunxiang
Source United States Department of Energy Office of Scientific and Technical Information
Content type Text
Language English
Subject Keyword 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
Abstract 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.
ISSN 00255408
Educational Use Research
Learning Resource Type Article
Publisher Date 2015-06-15
Publisher Place United States
Journal Materials Research Bulletin
Volume Number 66


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