Tuning the Electronic and Optical Properties of Two-Dimensional Diboron-Porphyrin by Strain Engineering: A Density Functional Theory Investigation

TL;DR

This study uses density functional theory to show how strain can tune the electronic and optical properties of a 2D Diboron-Porphyrin crystal, enabling potential applications in opto-electromechanical devices.

Contribution

It demonstrates the ability to modulate electronic and optical properties of 2D Diboron-Porphyrin through strain engineering, a novel approach for this material.

Findings

Strain can switch 2D Diboron-Porphyrin from semiconductor to metal.

Optical activity spans infrared to ultraviolet, tunable by strain.

Strain affects both electronic band structure and optical response.

Abstract

In the present work, we have carried out DFT simulations to investigate the electronic and optical properties of a porphyrin-based 2D crystal named 2D Diboron-Porphyrin (2DDP). We showed that it is possible to use strain to tune the 2DDP electronic properties (from semiconductor to metal) depending on the direction of the applied strain. 2DDP exhibits optical activity from the infrared to the ultraviolet region. Similarly to electronic bands, strain can also modulate the optical activity response. 2DDP can be a promising candidate for some electro-opto-mechanical applications.