Ultra-low voltage adenine based gas sensor to detect H2 and NH3 at room temperature: First-principles paradigm. (8th February 2023)

• Record Type: Journal Article
• Authors: Roy, Debarati Dey; Roy, Pradipta; Chanda, Manash; De, Debashis
• Is Part Of: International journal of hydrogen energy. Volume 48:Number 12(2023)
• Page Start: 4931
• Page End: 4941
• Publication Date: 2023-02-08
• Subjects: Bio-molecular sensor -- First-principles -- Adenine -- Adsorption -- Electronic properties; Hydrogen as fuel -- Periodicals; Hydrogène (Combustible) -- Périodiques; Hydrogen as fuel; Periodicals; 665.81
• DOI: 10.1016/j.ijhydene.2022.11.040
• Languages: English
• ISSNs: 0360-3199

Abstract

Abstract: 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. Graphical abstract: Image 1 Highlights: Ultra-low-voltage Adenine bio-molecular gas sensor is proposed for the first time. First-principles approach is applied to explore theoretically gas sensor properties using adenine molecules. Extremely sensitive and thermos-dynamically stable sensor evaluated to predict the case of NH3 and H2 adsorption. Good current-voltage response, conductivity, and HOMO-LUMO gap are observed for the Adenine sensor.