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

Autor(es)

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

• Tipo de documento: Artigo Científico
• Fonte: Chemical Physics Letters; v. 856, p. 6-pg., 2024-09-10.

Resumo

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)

• Processo FAPESP: 13/08293-7 - CECC - Centro de Engenharia e Ciências Computacionais
• Beneficiário: Munir Salomao Skaf
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs