Issue 44, 2019, Issue in Progress

Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

Abstract

Nonlinear optical (NLO) materials have an ability to generate new coherent light. At the present stage, three dimensional (3D) mid-infrared NLO materials suffer from various deficiencies such as low laser damage thresholds (LDTs) for AgGaQ2 (Q = S, Se); the band gaps of most intensively studied two-dimensional (2D) NLO materials are not wide enough to avoid two-photon absorption (TPA); a steady NLO property regardless of diameter and chirality is absent in one-dimensional (1D) single-walled nanotubes (SWNTs). In this research, the electronic and second harmonic generation (SHG) properties of planar graphitic ZnS (g-ZnS) monolayer, buckling reconstructed ZnS (R-ZnS) monolayer which is synthesized in a recent experiment, and rolled-up SWNTs are investigated with first-principles simulations. Theoretical results suggest the SHG coefficients of planar g-ZnS, buckling R-ZnS and rolled-up SWNTs are comparable with that of AgGaS2 crystals. The band gaps of planar g-ZnS and ZnS SWNTs are ∼3.8 eV, and that of buckling R-ZnS is as wide as ∼4.0 eV, indicating high LDTs and reduced TPA as NLO materials. The TPA edges can be further blue shifted by using incident light beams with a polarized electric field perpendicular to buckling R-ZnS. On the other hand, the TPA edges of ZnS SWNTs are nearly not affected by diameter and chirality. The SHG coefficients of ZnS SWNTs are much less influenced by chirality and diameter than those of SiC, GeC and BN SWNTs. Therefore, they are superior ultrathin NLO materials, and especially have a potential application in the mid-infrared regime where high-quality NLO crystals are emergently needed.

Graphical abstract: Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

Supplementary files

Article information

Article type
Paper
Submitted
15 Jul 2019
Accepted
01 Aug 2019
First published
15 Aug 2019
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2019,9, 25336-25344

Planar graphitic ZnS, buckling ZnS monolayers and rolled-up nanotubes as nonlinear optical materials: first-principles simulation

L. Hu, W. Yi, J. Tang, T. Rao, Z. Ma, C. Hu, L. Zhang and T. Li, RSC Adv., 2019, 9, 25336 DOI: 10.1039/C9RA05419G

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements