Electronic Structure Calculations of Static Hyper(Polarizabilities) of Substrate-Supported Group-IV and -V Elemental Monolayers

Authors

Sumandeep Kaur, Michigan Technological UniversityFollow
Ravindra Pandey, Michigan Technological UniversityFollow
Shashi P. Karna, U.S. Army Research Laboratory

Document Type

Article

Publication Date

2-28-2023

Department

Department of Physics

Abstract

The substrate-induced effects on the polarizability (α) and first dipole hyperpolarizability (β) of group-IV (i.e., graphene, silicene, germanene, stanene) and group-V (i.e., phosphorene, arsenene, antimonene, and bismuthene) elemental monolayer nanoflakes are investigated. Density functional theory calculations show that these monolayers are bound with varying degrees of interaction strength with the Ag(111) substrate surface. Calculated dipole moment and β values are zero for the centrosymmetric configurations of the pristine elemental monolayers. On the other hand, substrate-induced changes in the electronic densities at the interface lead to substantially enhanced values of β, making these materials attractive for applications in the next-generation photonic technologies at the nanoscale.

Publisher's Statement

Copyright © 2023 The Authors. Published by American Chemical Society. Publisher’s version of record: https://doi.org/10.1021/acsomega.3c00232

Publication Title

ACS Omega

Recommended Citation

Kaur, S., Pandey, R., & Karna, S. (2023). Electronic Structure Calculations of Static Hyper(Polarizabilities) of Substrate-Supported Group-IV and -V Elemental Monolayers. ACS Omega, 8(10), 9614-9620. http://doi.org/10.1021/acsomega.3c00232
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/16986

Creative Commons License

This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.

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