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

Abstract

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 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.

Real-time label-free detection of DNA hybridization using a functionalized graphene field effect transistor: a theoretical study

“…But they come with some challenges and problems such as high cost and are time consuming (Milford Ward et al 2001 ). Nowadays, nano filed effect transistor (FET) biosensors have attracted considerable attention (Bagherzadeh-Nobari et al 2018a , 2020 ; Kalantari-Nejad et al 2010 ) since they can be used as the label-free and real-time detection for biomolecules such as proteins, DNA, and bacteria (Thanihaichelvan et al 2021 ; Kalantari-Nejad et al 2010 ; Viswanathan et al 2015 ; Bagherzadeh-Nobari et al 2018b ; Wu et al 2018 ). Also, the fabrication of these FET biosensors is possible by some companies such as Graphenea (Fakih et al 2019 ; Hayashi et al 2020 ).…”

Highly efficient H2S capture using pentagonal B2C monolayer: A periodic DFT study

“…Furthermore, the adsorption of CO, CO 2 , SO 2 , and H 2 S gases on Fe‐doped graphene is studied [44]. Interactions pristine and boron‐decorated g‐C 3 N 4 nanosheet with H 2 S, SO 2 , and NH 3 molecules investigated by Faye et al [75] Theoretical explorations of B, N, P, S, and Si‐doped C 60 cages toward H 2 S sensing and adsorption has been done by Yousefian et al [37] Many efforts have been made to develop H 2 S sensors [76, 77] which can facilitate them via DFT calculations [45, 78–82].…”