Designing applicable 2D materials with high efficiency for detecting gas pollutants, has become an even more obsessive quest in recent years. Based on density functional theory (DFT) calculations, we investigate that T-graphene, a novel 2D carbon allotrope, as a gas sensor. Here, we explore the sensitivity of pristine T-graphene (TG) as well as FeC4 framework embedded in T-graphene (Fe/TG) toward pnictogen hydride (PH) gases (NH3, PH3, AsH3, and SbH3). Our results show that the PHs molecules adsorption with high binding strength has a significant effect on the electronic structure of the TG and Fe/TG layers. The change of band gap energy of Fe/TG after NH3 and SbH3 adsorption is obtained between 219 and 226%. However, results show that PHs have a long recovery time at room temperature. This work suggests that the T-graphene-based layers can be used as a gas sensor to identify PHs such as NH3 and SbH3.

Adsorption and detection of pnictogen hydrides using T-graphene: A two-dimensional carbon allotrope with tetrarings

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