Detection of DNA Bases Using Single-Layer Ti₃C₂MXene: Density Functional Theory Calculations

Electronic DNA sequencing using atomically thin 2D-based nanodevices has recently emerged as the next-generation of DNA sequencing technology. Recent molecular dynamics simulations showed that Ti₃C₂ has a great potential for detecting individual DNA bases. In this work, we employ first-principles techniques based on density functional theory (DFT) to quantify the electronic interactions of the four DNA nucleobases (adenine, thymine, guanine, and cytosine) with 2D Ti₃C₂. We performed calculations on two configurations of single-layer Ti₃C₂, namely, the 2D configuration, and the 1D (nanoribbon) configuration. Our results showed unique electronic structure changes of single-layer Ti₃C₂ induced due to adsorption of DNA nucleobases, demonstrating the potential of using Ti₃C₂ for electronic DNA nucleobase detection.