Computational investigation of single-wall carbon nanotube functionalized with palladium nanoclusters as hydrogen sulfide gas sensor

S. Bagherzadeh-Nobari, K. Hosseini-Istadeh, R. Kalantarinejad, S. M. Elahi, A. A. Shokri
2018 International Nano Letters  
Our aim is to study theoretically, the sensitivity of a hydrogen sulfide gas sensor, with regard to electrical conductance behavior. Our senor consists of a semiconductor single-wall carbon nanotube (SWCNT), functionalized with palladium nanoclusters, sandwiched between two gold electrodes. Initially, we have computed the optimized structure of the sensor, via molecular dynamic simulations. Then by using non-equilibrium Green's function method, combined with density functional theory, the
more » ... l theory, the electronic and transport properties of the sensor were calculated, and compared before and after adsorption of H 2 S gas, at different bias voltages. The highest sensitivity is achieved at 40 mV bias voltage. In this bias voltage, H 2 S gas adsorption causes a significant decrease of current, because as a result of charge transfer from the CNT and palladium nanoclusters, to H 2 S gas, majority carriers (electrons) decrease. The results show that CNT decorated with palladium nanoclusters can be a promising candidate in gas-sensorics.
doi:10.1007/s40089-018-0226-6 fatcat:64cmjmgnwfbgtplzvhd4yvkf4q