First-principles investigation of hexagonal boron-carbon-nitride (h-BCN) nanosheet (2D) as gas sensor towards toxic gases (CO, H2S, PH3, SO2, and HCN)
by Reshma Khatun; Mohammad Tanvir Ahmed; Shariful Islam; Md. Kamal Hossain; Md. Abul Hossain; Farid Ahmed
International Journal of Computational Materials Science and Surface Engineering (IJCMSSE), Vol. 10, No. 3/4, 2021

Abstract: The adsorption of various toxic gases (CO, 'H2S', 'PH3', 'SO2', and HCN) on a two-dimensional (2D) boron-carbon-nitride (BCN) sheet has been investigated using the first-principles calculation based on density functional theory (DFT). "The adsorption energy, Mulliken charge, density of states (DOS), and band structures have been studied". "It is observed from DOS and band structures that BCN is conductive". "The obtained adsorption energies reveal that BCN is sensitive toward the mentioned gas molecules".

Online publication date: Mon, 07-Mar-2022

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