Tuning the electronic and optical properties of two-dimensional diboron-porphyrin by strain engineering: A density functional theory investigation

Author(s)

Felix, Isaac M. ; Andrade, Fabiano M. ; Woellner, Cristiano F. ; Galvao, Douglas S. ; Tromer, Raphael M.

• Document type: Journal article
• Source: Chemical Physics Letters; v. 856, p. 6-pg., 2024-09-10.

Abstract

We used DFT simulations to study the electronic and optical properties of a 2D crystal called 2D DiboronPorphyrin (2DDP). Our results show that strain can tune 2DDP's electronic properties from semiconducting to metallic, depending on strain direction. The unstrained system has a 0.6 eV band gap, which increases with strain perpendicular to the B-B bond, while parallel strain induces metallic behavior. Additionally, 2DDP's optical activity spans from infrared to ultraviolet and can be strain-tuned, highlighting its potential for electro-opto-mechanical applications. (AU)

• FAPESP's process: 13/08293-7 - CCES - Center for Computational Engineering and Sciences
• Grantee: Munir Salomao Skaf
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC