Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers

Olademehin, Olatunde P.; Ellington, Thomas L.; Shuford, Kevin L.

doi:10.1021/acs.jpca.1c04597

Title: Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers

Journal Article · Mon Aug 30 00:00:00 EDT 2021 · Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory

DOI:https://doi.org/10.1021/acs.jpca.1c04597· OSTI ID:1830734

Olademehin, Olatunde P. ^[1]; Ellington, Thomas L. ^[1];

^[1]

Baylor Univ., Waco, TX (United States)

raphitic carbon nitride (g-C₃N₄) has garnered much attention due to its potential as an efficient metal-free photocatalyst. This study examines the evolution of properties in zero-dimensional quantum dots up to sizable clusters that mimic extended g-C₃N₄ monolayers. We employ density functional theory to investigate systematically the structural, electronic, and optical properties of the g-C₃N₄-based melamine and heptazine building blocks using a “bottom-up” construction of polymeric monolayers. The results from our computations indicate that the melamine- and heptazine-based polymeric g-C₃N₄ systems must be reduced to at least 2.74 and 4.00 nm, respectively, to observe an increase of its optical gap with a size reduction. The present study also examines the nature of the electronic transitions exhibited by g-C₃N₄-based monolayers through full natural transition orbital and density of state analyses. Furthermore, the most promising sites for water splitting and subsequent chemical doping studies are identified, which generally correspond to the nitrogen and carbon atoms, respectively.

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Research Organization:: Baylor Univ., Waco, TX (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences & Biosciences Division

Grant/Contract Number:: SC0019327

OSTI ID:: 1830734

Journal Information:: Journal of Physical Chemistry. A, Molecules, Spectroscopy, Kinetics, Environment, and General Theory, Vol. 125, Issue 35; ISSN 1089-5639

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Monomers
Monolayers
Molecular orbitals
Energy levels
Potential energy

Title: Toward Quantum Confinement in Graphitic Carbon Nitride-Based Polymeric Monolayers

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