BTEX sensing potential of elemental-doped graphene: a DFT study

Elementally-doped graphene demonstrates remarkable gas sensing capabilities as a novel 2D sensor material. In this study, we employed density functional theory calculations, we investigated the impact of various dopants on the BTEX (benzene, toluene, ethylbenzene, and xylene) sensing performance of graphene. Through the systematic analysis of electronic structures and sensitivity, we observed that both the doping method and dopant type significantly influence the interactions between graphene and BTEX molecules. Out of the 22 different elemental doped graphenes studied, N-, O-, and Pd-doped graphenes emerged as promising candidates for BTEX sensor materials. Graphene with N-doping exhibited relatively higher sensitivity towards toluene, ethylbenzene, and xylene compared to O- and Pd-doped graphenes. However, it demonstrated low sensitivity towards benzene. On the other hand, O-doped graphene displayed excellent selectivity for ethylbenzene over the other three gas molecules (benzene, toluene, and xylene). Similarly, Pd-doped graphene also exhibited significant selectivity for ethylbenzene and possessed higher sensitivity than the O-doped graphene. Their distinct characteristics and sensitivities make them potential candidates for future applications in gas sensing technology.