Carbon monoxide sensor using co-doped graphene nanoribbon optimized with DFT

نویسندگان

چکیده

In last few years, graphene nanoribbon based sensorshave challenging research significance due to large surface -to-volume ratio of and also high sensitivity fast response towards toxic gases[1].Carbon monoxide (CO) is one the dangerousgas released from factories vehicle emissions[2].In present research, Non-Equilibrium Green's function (NEGF) formalism Density Functional Theory (DFT) are used explore co-doped armchair nanoribbons(ArGNRs) computationally optimizefor their applications as gas sensors.Different geometries ArGNRs have been considered viz. pristine ArGNR (Pr-ArGNR),Boron Phosphorus ArGNR(BP-ArGNR), Boron Nitrogen (BN-ArGNR) Aluminum (AlP-ArGNR). The main aim our work examine adsorption energy, electronic properties in terms density states band structures various nanoribbons by using first principle calculations. Our results conclude thatBP-ArGNR andAlP-ArGNR shows strong CO molecule compared BN-ArGNR. It further observed that boron phosphorus gap variation. Due changes optimized geometry this system, Phosphorous suggested a promising sensor material for detection Carbon

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ژورنال

عنوان ژورنال: Nucleation and Atmospheric Aerosols

سال: 2021

ISSN: ['0094-243X', '1551-7616', '1935-0465']

DOI: https://doi.org/10.1063/5.0060913