Electronic structures and dielectric function of (5, 5) CNT-C2H4O system: A first-principles study on the detection capability of CNT for gas sensing applications

Carbon nanotubes (CNTs) are known to have a wide range of applications in various fields discipline. In this research, the ability metallic armchair (5, 5) CNT detect acetaldehyde (C2 H4 O) was investigated using first-principles density functional theory (DFT) as implemented Quantum ESPRESSO with Generalized Gradient Approximation (GGA). Accordingly, it found that C2 O preserved behavior CNT. However, some bands overlapped both valence and conduction regions electronic structures resulting system mainly caused by p orbitals oxygen carbon atoms compound. These further confirmed projected states (pDOS). Moreover, optical transitions observed real imaginary parts dielectric function interband between Van Hove singularities structures. all circumstances, research has provided more insights into potential gas sensing CNTs.