Probing the thermoelectric properties of the 8–16–4 graphyne monolayer via tight-binding approach

In this study, we explore the thermoelectric specifications of the newly proposed 8–16–4 graphyne lattice (GY) by the tight-binding model (TBM) in combination with Green’s function formalism (GFF). The study focuses on how magnetic field, doping, and strain influence key transport parameters, including electrical and thermal conductivity, and Seebeck coefficient. The calculated electronic density of states reveals a Dirac-like semi-metallic behavior, characterized by a vanishing density near the Fermi level. Our results show that applying compressive strain significantly alters the magnitude and position of the conductivity peaks, demonstrating the tunability of transport properties through lattice deformation. The consistently positive value of the Seebeck coefficient throughout the studied temperature window confirms that holes are the primary contributors to thermoelectric transport. However, when viewed as a function of chemical potential, it undergoes a sign change near the neutrality point, signaling a transition between p-type and n-type transport channels. Furthermore, the magnetic field modifies the peak intensity in the electronic states without affecting their position, underscoring the robustness of the band structure. These findings highlight the potential of 8–16–4 GY as a mechanically flexible and thermoelectrically active two-dimensional (2D) material, suitable for applications in nanoelectronic devices and energy conversion technologies.