ArticleRSC advances2021
In-plane graphene/boron nitride heterostructures and their potential application as toxic gas sensors.
Article in RSC advances, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- Chemical tailoring of CQD/PEDOT hybrid materials with silver, molybdenum, and iridium for ibuprofen sensing: a computational approach.RSC advances · 2026Article
- Adsorption and Sensing Behavior of Pristine, P-Doped, and Al-Doped Boron Nitride Nanosheets Toward Toxic Hydrogen Fluoride Gas: Insights from Density Functional Theory Analysis.ChemistryOpen · 2026Article
- DFT and solvent-phase insights into nitrosourea adsorption on AlN, GaN and their in-plane heterostructure (AlN/GaN) nanosheets.RSC advances · 2026Article
- Al and Ti-doped black phosphorus as sensitive materials for adsorption of HF and HRSC advances · 2025Article
- Impact of N-Doping on MoSeChemistryOpen · 2025Article
- Recent advances in Zr and Hf-based MXenes and their hetero-structure as novel anode materials for Ca-ion batteries: theoretical insights from DFT approach.Nanoscale advances · 2024Article
- Phosphorus-doped T-graphene nanocapsule toward OScientific reports · 2024Article
- Investigation of the adsorption behavior of the anti-cancer drug hydroxyurea on the graphene, BN, AlN, and GaN nanosheets and their doped structuresRSC advances · 2023Article
- Discriminating sensing of explosive molecules using graphene-boron nitride-graphene heteronanosheets.RSC advances · 2022Article
- Trivalent and pentavalent atoms doped boron nitride nanosheets as Favipiravir drug carriers for the treatment of COVID-19 using computational approaches.Computational & theoretical chemistry · 2022Article
- Density functional theory study of Mobius boron-carbon-nitride as potential CHRoyal Society open science · 2022Article
- Exploring the adsorption ability with sensitivity and reactivity of CRSC advances · 2022Article
- First-Principles Insight into a BJournal of electronic materials · 2022Article
- Surface adsorption of nitrosourea on pristine and doped (Al, Ga and In) boron nitride nanosheets as anticancer drug carriers: the DFT and COSMO insights.RSC advances · 2021Article
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5 authors.
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No grant is acknowledged in the PubMed record.
Abstract
After the successful synthesis of graphene/hexagonal boron nitride (h-BN) heterostructures, research works have been carried out for their plausible real-world device applications. Such 2D nanosheets gain great attention as they have shown promising gas sensing properties due to their high surface-to-volume ratio and unique electronic properties between graphene and h-BN. Herein, we report a first-principles density functional theory investigation of the structural and electronic properties of pristine graphene (PG), pristine BN, and their in-plane heterostructures employing B3LYP and dispersion-corrected van der Waals functional WB97XD with the 6-311G (d, p) basis set. We found that these predicted nanosheets show good structural stability with favorable cohesive energy and the bandgap gradually increases with the increase in the B-N concentration. We have also studied their adsorption properties toward toxic gas molecules (SO
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