Ultra-low voltage adenine based gas sensor to detect H₂ and NH₃ at room temperature: First-principles paradigm

The molecular system-level detection of H₂ and NH₃ gas using an electrically doped Adenine bio-molecular gas sensor has been proposed and investigated using Density Functional Theory (DFT) combined with Non-Equilibrium Green's Function (NEGF) formalisms. First-principles calculations were applied and the structures and electronic properties of the Adenine gas sensor have calculated. This sensor reveals that the current-voltage response and conductivity of the bio-molecules increased evidently after the adsorption of these gas molecules. The Adenine sensor offers approximately 1800 times and 3300 times better current response during H₂ and NH₃ adsorption respectively. The significant gap between Highest Occupied Molecular Orbital (HOMO) and Lowest Un-occupied Molecular Orbital (LUMO) indicates the system's thermodynamic stability. Therefore, we hope that the Adenine monolayer could be a room temperature H₂ and NH₃ sensor with high selectivity and sensitivity and fast response and recovery time. Therefore, we hope that the Adenine monolayer will be a good candidate forH₂ and NH₃ work-function-type gas sensors.