Optical properties enhancement of buckled Bismuthene in mid-infrared region: a theoretical first-principle study

ABSTRACT

Based on the first principles density functional theory calculations, taking the spin-orbit coupling effect into account, we systemically investigated the structure, electronic and optical properties of two-dimensional monolayer and bilayer buckled Bismuthene (b-Bismuthene). The simulations showed that the band structure of the monolayer and bilayer b-Bismuthene can be easily modified by the biaxial and vertical stains, resulting in the optical properties enhancement in the mid-infrared (MIR) regime. In addition, we found that the point defects (in terms of substitution and vacancy) could also modify the electronic and optical properties. In the MIR region, both substitution and vacancy can increase the absorption coefficients of b-Bismuthene. Our results confirmed that the b-Bismuthene could be very attractive for the photonic and nonlinear optical applications in the MIR region.

KEYWORDS:

• First principles simulation
• Bismuthene
• 2D materials
• electronic properties
• optical properties

Acknowledgements

This work is supported by the National Natural Science Foundation of China (NSFC) (61575109, 21872084) and Fundamental Research Fund of Shandong University (2018TB044).

Disclosure statement

No potential conflict of interest was reported by the author(s).

Additional information

Funding

This work is supported by the National Natural Science Foundation of China (NSFC) [grant numbers 61575109, 21872084] and Fundamental Research Fund of Shandong University [grant number 2018TB044].