Tuning the electronic properties of the SiC graphenylene by transition metal (Fe, Mn and Co) doping

Author(s)

Martins, Nicolas F. ; Laranjeira, Jose A. ; de Azevedo, Sergio A. ; Fabris, Guilherme S. L. ; Sambrano, Julio R.

• Document type: Journal article
• Source: PHYSICA B-CONDENSED MATTER; v. 691, p. 9-pg., 2024-08-06.

Abstract

This paper approaches the effect of the transition metal (TM) (Fe, Mn and Co) doping on the stability and the electronic properties of the SiC-based graphenylene (IGP-SiC). All TM dopants were shown to be more favorable at the Si site. The TM-doped IGP-SiC structures exhibit negative cohesive energies and remain in their shapes after ab-initio molecular dynamics simulations (300K), indicating both energetic and thermal stability, respectively. The band gap of IGP-SiC, 3.15 eV, is significantly affected by the TM doping, achieving energies of 1.27, 2.58 and 1.23 eV for Fe, Mn and Co, respectively, for the spin alpha channel. The substitutional doping enhances the surface reactivity, since the work function changes from 5.83 eV (IGP-SiC) to 5.44 (Fe), 5.39 (Mn) and 5.33 eV (Co). Our findings report that TM doping is an effective strategy to modulate the electronic properties of IGPSiC, leading to a promising use in spintronics and optoelectronics. (AU)

• FAPESP's process: 22/00349-2 - Performance of CO adsorption on inorganic SiC-based graphenylene doped with Fe, Co and Mn
• Grantee: Nicolas Ferreira Martins
• Support Opportunities: Scholarships in Brazil - Master
• FAPESP's process: 13/07296-2 - CDMF - Center for the Development of Functional Materials
• Grantee: Elson Longo da Silva
• Support Opportunities: Research Grants - Research, Innovation and Dissemination Centers - RIDC
• FAPESP's process: 22/03959-6 - Two-dimensional structures for energy storage and gas sensors: theory aimed at experimentalists and for scientific dissemination
• Grantee: Julio Ricardo Sambrano
• Support Opportunities: Regular Research Grants
• FAPESP's process: 22/16509-9 - Computational simulations of heterostructures based on transition metal dichalcogenides, MXenes and new carbon allotropes
• Grantee: José Artigas dos Santos Laranjeira
• Support Opportunities: Scholarships in Brazil - Doctorate