Engineering Topological Phases in Transition-Metal-Doped Penta-Hexa-Graphene: Towards Spintronics Applications

Abstract

The exploration of topological properties in two-dimensional (2D) materials has opened new avenues for spintronics and quantum computing applications. In this study, we investigate the electronic structure and topological characteristics of penta-hexa-graphene (PH-G) doped with transition metals, Pd and Pt, using first-principles calculations. We demonstrate that the band topology of PH-G can be effectively manipulated by doping with Pd and Pt, leading to the emergence of nontrivial topological phases. Notably, the introduction of spin-orbit coupling (SOC) results in a ’W-shaped’ band at the Γ point, signifying potential topological properties, with band gaps of 13.00 meV and 74.80 meV for PH-CPd and PH-CPt, respectively. Further analysis reveals significant Rashba splitting under tensile strain, with high Rashba coefficients of 5.067 eV.˚A and 2.604 eV.˚A for PH-CPd and PH-CPt, respectively, suggesting promising potential for field-effect transistors and other electronic devices. Our findings not only extend the design concept of doping to form 2D topological materials but also provide valuable insights into the manipulation of topological properties in 2D systems, paving the way for novel electronic and spintronics applications.