Issue 36, 2024

Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory

Abstract

Exploiting novel graphene-like materials with superior properties is of great interest for nano-optoelectronics. Here, we explore the electro-optical properties of a novel borocarbonitride (C6BN) monolayer and biaxial strain effects by using many-body perturbation theory calculations (G0W0 + Bethe–Salpeter equation). The structure of the C6BN monolayer is verified to be dynamically stable in a broad tensile strain range, while it is unstable under compressive strains. The direct semiconducting nature of the system is robust to the tensile strain, and the moderate quasi-particle bandgap can decrease linearly with the increased tensile strain. Also, the applied tensile strain on the C6BN monolayer causes a variation in the optical transitions, red-shifting the optical absorption peaks to the lower photon energies, thus inducing a significant enhancement of the near-infrared light absorption. In addition, the binding energy and real-space distribution for the bright bound exciton are also investigated using tensile strain. Our findings show that the C6BN monolayer is unique under the tensile strain, making it a potential candidate for nano-optoelectronic devices.

Graphical abstract: Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory

Supplementary files

Article information

Article type
Paper
Submitted
18 Jun 2024
Accepted
06 Aug 2024
First published
07 Aug 2024

J. Mater. Chem. C, 2024,12, 14642-14649

Electro-optical properties of a strain-induced borocarbonitride monolayer from many-body perturbation theory

J. Wan, H. Wang and H. Shu, J. Mater. Chem. C, 2024, 12, 14642 DOI: 10.1039/D4TC02552K

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