First-Principles Modeling of Atomic Structure and Chemical and Optical Properties of <i>β</i>-C<sub>3</sub>N<sub>4</sub>

First-Principles Modeling of Atomic Structure and Chemical and Optical Properties of <i>β</i>-C<sub>3</sub>N<sub>4</sub>

In our work, we report the results of first-principles modeling of optical and chemical properties of <i>&#946;</i>-C<sub>3</sub>N<sub>4</sub> in bulk (pristine and defected), surface, and nanoclusters. We demonstrate significant sensitivity of adsorption spec...

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Bibliographic Details
Main Authors: Xue Lei, Danil W. Boukhvalov, Anatoly F. Zatsepin
Format: Article
Language:English
Published: MDPI AG 2019-09-01
Series:C
Subjects:
first-principles
DFT
adsorptions
nanoparticles
passivation
chemical stability
bandgap engineering
Online Access:https://www.mdpi.com/2311-5629/5/4/58

Internet

https://www.mdpi.com/2311-5629/5/4/58

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