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Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride (C3N4) polymorphs
arXiv
  • Sujoy Datta, University of Calcutta and Lady Brabourne College
  • Prashant Singh, Ames Laboratory and Texas A & M University
  • Debnarayan Jana, University of Calcutta
  • Chhanda B. Chaudhuri, Lady Brabourne College
  • Manoj K. Harbola, Indian Institute of Technology
  • Duane D. Johnson, Iowa State University and Ames Laboratory
  • Abhijit Mookerjee, S. N. Bose National Centre for Basic Sciences
Document Type
Article
Publication Version
Submitted Manuscript
Publication Date
1-1-2019
Abstract

We provide a comprehensive account of structural, electronic, and optical properties of carbon-nitride (C3N4) polymorphs. We employ density-functional theory with two different basis sets for better predictions of structural and electronic band-gap properties: (a) a localized tight-binding basis with an improved semi-empirical exchange functional for more rapid and robust predictions; and (b) a plane-wave basis using a hybrid functional for validation. The predicted lattice constants, bulk moduli, and band gaps are in good agreement with existing experiments and theory, which verifies our predictions are reliable and basis-set independent. The optimal band gap, HOMO-LUMO position, and optical properties show the suitability of γ-C3N4~ in photocatalytic applications, while its work function shows orientation dependence with favorable valence and conduction band edges along the (110) direction. We also explore the effect of pressure on structural-stability, optical properties and photocatalytic behavior of γ-C3N4. Our study suggest the opportunity to tune these properties by introducing defects to further improve photocatalytic performance of nitrides.

Comments

This is a pre-print of the article Datta, Sujoy, Prashant Singh, Debnarayan Jana, Chhanda B. Chaudhuri, Manoj K. Harbola, Duane D. Johnson, and Abhijit Mookerjee. "Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride (C3N4) polymorphs." arXiv preprint arXiv:1908.06596 (2019). Posted with permission.

Copyright Owner
The Authors
Language
en
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application/pdf
Citation Information
Sujoy Datta, Prashant Singh, Debnarayan Jana, Chhanda B. Chaudhuri, et al.. "Exploring the role of electronic structure on photo-catalytic behavior of carbon-nitride (C3N4) polymorphs" arXiv (2019)
Available at: http://works.bepress.com/duane_johnson/143/