ArticleJournal of molecular modeling2021
Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl).
Article in Journal of molecular modeling, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 10 papers.
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10 citing papers in PubMed.
- Theoretical insights into the enhanced gas-sensing properties of Al-, P-, and AlP-doped BN nanosheets.Journal of molecular modeling · 2026Article
- Theoretical Calculations on Hexagonal-Boron-Nitride-(h-BN)-Supported Single-Atom Cu for the Reduction of Nitrate to Ammonia.Molecules (Basel, Switzerland) · 2025Article
- Computational investigation of mechanical properties and adsorption behavior of sulfur-doped h-BN nanosheets.Scientific reports · 2025Article
- Density Functional Theory Investigation of 2D Phase Separated Graphene/Hexagonal Boron Nitride Monolayers; Band Gap, Band Edge Positions, and Photo Activity.The journal of physical chemistry. C, Nanomaterials and interfaces · 2025Article
- Harnessing Radiation for Nanotechnology: A Comprehensive Review of Techniques, Innovations, and Application.Nanomaterials (Basel, Switzerland) · 2024Review
- First-Principle Calculations on O-Doped Hexagonal Boron Nitride (H-BN) for Carbon Dioxide (COMolecules (Basel, Switzerland) · 2024Article
- Magneto-optical Kerr effect in surface engineered 2D hexagonal boron nitride.Scientific reports · 2022Article
- Computational study of electronic properties of X-doped hexagonal boron nitride (h-BN): X = (Li, Be, Al, C, Si).Journal of molecular modeling · 2021Article
- Effect of copper concentration and sulfur vacancies on electronic properties of MoSJournal of molecular modeling · 2021Article
- Computational study of X-doped hexagonal boron nitride (h-BN): structural and electronic properties (X = P, S, O, F, Cl).Journal of molecular modeling · 2021Article
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5 authors.
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Abstract
Hexagonal boron nitride (h-BN), with insulating band gap (> 6 eV) 2D material, has attracted extensive attentions. To discover potential applications in optoelectronic devices, modulation in electrical conductivity (n or p type) plays a significant role. In this paper, the structural and electronic properties of energetically stable doped boron nitride monolayer via ab initio calculations have been reported. Our basic focus is on fine tuning of the band gap with replacement of a number of elements by varying the dopant site. Our results show the opportunity to induce a reduced band gap values with smaller concentration of dopants, and also show many interesting physical properties with better structural stabilities, in X-doped BN sheet (X = P, S, O, F, Cl).
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