Metal and Metal-Carbide Interactions with Diamond (100): Structural and Electronic Insights Using DFT

Diamond, an ultra-wide bandgap semiconductor, is noted for its excellent thermal conductivity and high carrier mobility. While 2D materials like borophene and graphene and metals such as titanium (Ti) and zirconium (Zr) have been extensively studied for their contact properties, metal and carbide contacts on diamond (100) surfaces remain underexplored. This study investigates the interactions between diamond (100) and metals including Molybdenum (Mo), Titanium (Ti), Zirconium (Zr), Hafnium (Hf), and Aluminum (Al), along with their carbides. Previous research (Cheng et al., 2024) focused on metal/diamond (100) systems; we aim to explore thermodynamically favorable metal/carbide surfaces. Our analysis covers structural and electronic properties, focusing on bond lengths, angles, work functions, and Schottky barrier heights. Additionally, we assess heterostructures to enhance our understanding of these materials with diamond (100). Using Density Functional Theory (DFT) with GPAW, we apply the Perdew–Burke–Ernzerhof (PBE) functional to evaluate the interfaces' characteristics, providing insights into their potential for electronic applications.

Cheng et al., (2024) 10.1016/j.surfin.2024.104916