Enhancing the Thermoelectric Properties of Graphene Nanosheet through Boron Doping and Engineering Interface: A Theoretical Study

الملخص

This study presents a comprehensive theoretical investigation of the thermoelectric transport properties of graphene nanosheets (GNS) under progressive boron (B) doping and electrode interface engineering, using a combination of Density Functional Tight-Binding (DFTB) and Non-Equilibrium Green’s Function (NEGF) approaches. The results reveal that boron substitution significantly alters the electronic structure and enhances charge carrier transport near the Fermi level. As the number of boron-doped lines increases from single to triple configurations, both the Seebeck coefficient and electrical conductivity are simultaneously improved, leading to a remarkable increase in the thermoelectric figure of merit (ZT). Furthermore, incorporating boron-doped electrodes yields an additional enhancement due to improved interfacial coupling and mass-matching effects, effectively reducing phonon thermal conductance. The optimized triple boron-doped configuration with boron-doped electrodes exhibits the highest ZT, demonstrating the strong synergy between chemical doping and interface engineering. These findings highlight an efficient pathway for tailoring the thermoelectric response of graphene-based nanostructures, offering valuable insights for the rational design of next-generation energy conversion and nanoscale thermoelectric devices.