Oral Title: Structural and Electronic Properties of metal/diamond (100) heterostructure

Diamond is an ultra-wide bandgap semiconductor known for its exceptional thermal conductivity and carrier mobility. While 2D materials like borophene and graphene have been extensively researched for their contact-like properties, the investigation of metal contacts on diamond surfaces remains scarce. In this context, we have explored the interaction of various metals, including Molybdenum (Mo), titanium (Ti), zirconium (Zr), hafnium (Hf), and aluminum (Al), with the diamond (100). Our primary objective is to understand the structural and electronic characteristics of metals and metal-carbides when interfaced with a diamond (100) surface. We are particularly focused on evaluating heterostructures, band structures, density of states, and valence electron density. Additionally, our research aims to establish a comprehensive understanding of metal and metal-carbides with diamond (100) as contacts.

In this research, we conducted Density Functional Theory (DFT) calculations implemented in the GPAW software and the Atomic Simulation Environment (ASE). Specifically, we employed the Perdew–Burke-Ernzerhof (PBE) exchange-correlation (XC) functional to analyze the structural and electronic properties of various metals and metal- carbides when interfaced with diamond (100). We will conduct an analysis of the structural properties of metal and metal-carbides/diamond(100), as well as examine electronic properties, including band structures and density of states.