Akademik Veri Yönetim Sistemi
COMPUTATIONAL MATERIALS SCIENCE, cilt.260, 2025 (SCI-Expanded, Scopus)
RuO2 is a promising material for various technological applications, including micro-and nano-electromechanical systems (MEMS/NEMS), due to its high electrical conductivity, oxidation resistance, and thermal stability. In this study, we explore the impact of transition metal doping on the electrical and adhesion properties of RuO2 using density functional theory (DFT) calculations. We identify energetically favorable dopants such as Mn and Fe based on negative formation energies, and find that Mn doping leads to minimal degradation in electrical conductivity up to 6% concentration. In contrast, dopants like Au and Cd significantly reduce conductivity. Our results show that electrical conductivity generally decreases with increasing dopant concentration, while adhesion energy can be tuned through both doping and strain. Specifically, compressive strain (+3%) and moderate doping (around 2%-4%) enhance adhesion strength, whereas higher doping levels lead to reduced adhesion. The ability to control surface adhesion and electronic properties through targeted doping and strain modulation makes RuO2 an ideal candidate for MEMS/NEMS applications, where optimized interface behavior is essential for performance and longevity. These findings provide design guidelines for engineering RuO2-based materials for next-generation device applications.