Single-walled carbon nanotube (SWCNT) functionalized with Pd nanoclusters have been shown experimentally to be effective H₂S gas sensors. To this end, we have modeled a field-effect transistor with semiconducting SWCNT functionalized with palladium nanoclusters as the channel. Using non-equilibrium Green’s function method combined with density functional theory, we have investigated the effect of Pd nanoclusters on the electrical properties of the device and the sensing ability of the device as an H₂S gas sensor at zero bias voltage. We have modeled two devices, one with Au electrodes and the other with SWCNT electrodes to show the effect of Au electrodes on the electrical properties of the device. In order to analyze the reason for the changes in the electrical properties of the device, charge transfer and electrostatic potential of the system are investigated. Results show that in both devices, functionalization with Pd nanoclusters results with the accumulation of charge on the channel while H₂S adsorption causes charge depletion in the channel. In all cases, both charge transfer and electrostatic gating are responsible for the changes in the charge-carrier concentration in the channel. Due to significant changes in the electrical properties of the device after H₂S adsorption, detection is possible with high sensitivity.

实验证明，用Pd纳米簇功能化的单壁碳纳米管（SWCNT）是有效的H ₂ S气体传感器。为此，我们对以半导体纳米碳纳米管为功能，以钯纳米团簇为沟道的场效应晶体管进行了建模。利用非平衡格林函数方法结合密度泛函理论，我们研究了钯纳米团簇对器件电学性质和器件作为H ₂的传感能力的影响。气体传感器处于零偏置电压。我们对两个器件进行了建模，一个带有Au电极，另一个带有SWCNT电极，以显示Au电极对器件电性能的影响。为了分析设备电性能变化的原因，研究了系统的电荷转移和静电势。结果表明，在这两种设备中，Pd纳米簇的功能化都会在通道上积累电荷，而H ₂ S吸附会导致通道中的电荷耗尽。在所有情况下，电荷转移和静电门控都是造成通道中载流子浓度变化的原因。由于H ₂之后设备的电性能发生重大变化S吸附，可以高灵敏度检测。