Designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes

TL;DR

This paper presents a computational method for designing multifunctional chemical sensors using Ni and Cu doped carbon nanotubes, demonstrating their effectiveness for detecting CO and NH3 gases.

Contribution

It introduces a bottom-up computational approach combining DFT and NEGF to design and analyze doped carbon nanotube sensors for multiple gases.

Findings

Ni and Cu doped SWNTs can effectively sense CO and NH3

The approach predicts sensor resistance changes upon gas adsorption

Demonstrates a scalable method for designing multifunctional sensors

Abstract

We demonstrate a "bottom up" approach to the computational design of a multifunctional chemical sensor. General techniques are employed for describing the adsorption coverage and resistance properties of the sensor based on density functional theory (DFT) and non-equilibrium Green's function methodologies (NEGF), respectively. Specifically, we show how Ni and Cu doped metallic (6,6) single-walled carbon nanotubes (SWNTs) may work as effective multifunctional sensors for both CO and NH3.