Density Functionality Theory Study of Gold Functionalized CNT for Acetone Sensing

The electrical properties of a (5,0) zigzag single-walled carbon nanotube (SWCNT) functionalized with gold and its potential for acetone sensing are investigated in this study utilizing density functional theory (DFT) calculations. We choose the well-known Perdew-Burke-Ernzerhof (PBE) functional due to its accuracy and computational effectiveness. The choice of exchange-correlation function is crucial in DFT calculations. We perform both band structure and density of states (DOS) calculations using Visualization of Electronic and STructural Analysis (VESTA) and Quantum ESPRESSO (QE). We observe the band gap for CNT, Au-CNT, C3H6O-CNT, and Au-CNT-C3H6O are 0eV, 0.54eV, 1.12eV, and 0.35eV. Our research enhances knowledge of functionalized carbon nanotubes for use in gas sensing applications and emphasizes the use of the PBE functional, as well as the software suites VESTA and QE.

I. INTRODUCTION

The cylindrical molecules known as CNTs originated from sheets of graphene, a single layer of carbon atoms, that have been tightly wound together and it is discovered by Ijima in 1991. They can be single-walled (SWCNT), double-walled (DWCNT), and multi-walled (MWCNT). They differ in diameter and length according to the structure and their properties and characteristics also differ with the use of application [4]. Because of its distinctive structural and electrical characteristics, CNTs have attracted a lot of interest in the field of nanotechnology. The (5,0) zigzag SWCNT is one of several CNT forms, and it exhibits distinctive electrical properties that make it particularly fascinating for functionalization and sensing applications [3].