First‐Principles Study of Single‐Walled Carbon Nanotube Array/HfO₂ Interfacial Structure Effects on Field‐Effect Transistor Transport Property

Using density functional theory combined with the nonequilibrium Green's function method, the modulation of the interface structure between single‐walled carbon nanotube (SWCNT) arrays and the HfO 2 dielectric layer, which impacts electron transport in field‐effect transistor (FET) devices, is investigated. The results demonstrate that the array density of the SWCNTs affects device performance. Excessive array density enhances the interaction between adjacent CNTs, while low density results in a relatively higher total energy of the structure. The balance between array geometry and interface structure is crucial to device performance. Furthermore, as a high‐ k dielectric layer, the HfO 2 can effectively modulate the interface characteristics and enhance drain current and transport performance. This study reveals the intrinsic relationship between SWCNT array structure, the CNT/HfO 2 interface, and electron transport in CNT field‐effect transistor. This work proposes a strategy to enhance transport performance and provides valuable insights for the practical application of carbon‐based integrated circuits.