Sensing Hachimoji\nDNA Bases with Janus MoSH Monolayer\nNanodevice: Insights from Density Functional Theory (DFT) and Non-Equilibrium\nGreen’s Function Analysis

Detection of nucleobases is of great significance in\nDNA sequencing,\nwhich is one of the main goals of the Human Genome Project. The synthesis\nof Hachimoji DNA, an artificial genetic system with eight nucleotide\nbases, has induced a transformative shift in genetic research and\nbiosensing. Here, we present a systematic investigation of the adsorption\nbehavior and electronic transport properties of natural and modified\n DNA bases on a Janus molybdenum sulfur hydride (MoSH) monolayer using\ndensity functional theory (DFT) and nonequilibrium Green’s\nfunction (NEGF) methods. Our results demonstrate that the S side of\nthe MoSH monolayer is more effective as a sensing platform compared\nto the H side, which undergoes significant structural distortions\ndue to chemisorption. The S side selectively distinguishes natural\nbases A and T from G and C, and modified bases S and Z from others.\nHowever, the negligible changes in current after base adsorption highlight\nthe limitations of relying solely on current sensitivity for detection.\nOur findings provide valuable insights into the design of MoSH monolayer-based\nsensing platforms for selective DNA base detection, with potential\napplications in next-generation DNA sequencing technologies.