▎ 摘　　要

The adsorption of toxic gases Nitrogen Oxide (NO) and Nitrogen Dioxide (NO2) on armchair graphene nanoribbon substrate and its co-doped system has been investigated. Density Functional Theory (DFT) is used to explain the gas sensing performance of Boron (B) doped and Boron-Phosphorus (BP) co-doped armchair graphene nanoribbon (BCmPn-Gr; m,n = 0,1,2,3 and m + n = 3) for detection of these gases. The change in electronic and structural characteristics of armchair graphene nanoribbon (ArGNRs) before and after sensing of NO and NO2 gases is reported. Different configurations are used in our work such as Pristine, Boron doped and Boron-Phosphorus co-doped ArGNRs. Boron site is observed to be active site to study adsorption phenomenon due to accumulation of positive charge around it. Boron-Phosphorus based formation shows considerable enhancement of adsorption capabilities as compared to pristine structure alone. A significant increase in adsorption of NO and NO2 gases with increase in amount of Phosphorus atoms is observed. This work reveals that Boron Phosphorus co-doped system is considerably better than previously reported similar works. It can be utilized as effective gas sensing material. (C) 2021 Elsevier B.V. All rights reserved.