Theoretical Study of Nonlinear Optical and Electronic Properties of Trigonal Carbon-Boron-Nitride Nano Flake | ||
| شیمى کاربردى روز | ||
| Article 15, Volume 13, Issue 47, June 2018, Pages 187-196 PDF (656.18 K) | ||
| Document Type: Original Article | ||
| DOI: 10.22075/chem.2017.2721 | ||
| Author | ||
| ehsan shakerzadeh* | ||
| Chemistry Department, Faculty of Science, Shahid Chamran University of Ahvaz, Ahvaz, Iran | ||
| Receive Date: 13 April 2017, Revise Date: 20 June 2017, Accept Date: 30 October 2017 | ||
| Abstract | ||
| In this research, the nonlinear optical and electronic properties of trigonal carbon-boron-nitride nano flake (C40B3N3H18) are investigated through density functional theory (DFT) calculations. Recently, synthesis and studying properties of hybrid carbon-boron-nitride nanostructures have attracted great interest.The obtained results indicate that although the electronic properties are not affected by this substitution, the nonlinear optical response remarkably enhance in the case of nitrogen atom locates at the top of the nano flake. Due to the potential applications of materials with nonlinear optical response in designing optical devices, the obtained results provide new insights in designing optical devices based on carbon-boron-nitride hybrid nanostructures. | ||
| Keywords | ||
| HOMO-LUMO gap; Hyperpolarezibility; DFT calculations; Nano flake | ||
| References | ||
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