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Tunable electron property induced by B-doping in g-C₃N₄.

ABSTRACT: Graphitic carbon nitrides are a research hotspot of two-dimensional (2D) materials, which attract more and more attention from researchers. Topological properties are a focus in graphitic carbon nitrides materials. Using first-principles calculations, we modified the g-C₃N₄ (formed by tri-s-triazine) by B atoms, proposing a novel two-dimensional monolayer, g-C₆N₇B, which showed excellent stability verified by positive phono modes, molecular dynamic simulations and mechanical criteria. The valence band and conduction band touch at the Γ point. Interestingly, g-C₆N₇B is topologically nontrivial, because the valance and conduction band can be gapped by the spin-orbit coupling (SOC) effect associated with robust gapless edge states. Additionally, molecular dynamic simulations indicate that g-C₆N₇B will still maintain good geometry structure when the temperature is as high as 1500 K. The flexibility of g-C₆N₇B is confirmed by its elastic constants and Young's moduli. This work opens an avenue for graphitic carbon nitride materials with topological properties.

SUBMITTER: Yang B

PROVIDER: S-EPMC9029537 | biostudies-literature | 2021 Apr

REPOSITORIES: biostudies-literature

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Tunable electron property induced by B-doping in g-C3N4.

Yang Bo B Bu Hongxia H Liu Xiaobiao X

RSC advances 20210427 26

Graphitic carbon nitrides are a research hotspot of two-dimensional (2D) materials, which attract more and more attention from researchers. Topological properties are a focus in graphitic carbon nitrides materials. Using first-principles calculations, we modified the g-C3N4 (formed by tri-s-triazine) by B atoms, proposing a novel two-dimensional monolayer, g-C6N7B, which showed excellent stability verified by positive phono modes, molecular dyna ...[more]

PMID: 35481170

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Project description:Pulsed laser deposition is a straightforward approach for preparing films with superconducting to dielectric properties with atomic layer precision. The deep-seated mechanisms involved in the particle transport from target to substrate and subsequent film formation still need to be fully comprehended. This manuscript reports the property enhancement observed in laser ablated perovskite BaSnO3 films with Ni doping. Films' crystallinity improvement is observed, and an intensity enhancement of 1150% is observed on 3 mol% Ni-doping. The optimum Ni-doping concentration in BaSnO3 is found to be 3 mol%. Herein, Ni-doped BaSnO3 films deposited by PLD showed an unusual increase in film thickness (i.e., from 615 nm in the pure film to 1317 nm in the film with 7 mol% Ni-doping as revealed by lateral SEM analysis and spectroscopic ellipsometry). We propose an "Induced Magnetic field-assisted Particle Convergence (IMPC)" effect for this superficial growth enhancement. The film's optical properties are modified with an increased nickel doping level, and the bandgap energy shows renormalization. All the films show excellent transmittance (80-90%) in the Vis.-NIR region. Hall-effect measurement reveals the increased carrier concentration by three orders (2.98 × 1011 to 3.50 × 1014 cm-3). In addition, the enhancement in mobility from 3.13 to 20.93 cm2V-1s-1 and a decrease in electrical resistivity by six orders (i.e., from 4.05 × 109 to 1.13 × 103 Ω cm) are observed on 7 mol% Ni doping. XPS measurements reveals that the Ba, Sn and Ni ions are at 2+, 4+ and 2+ oxidation states. Using spectroscopic ellipsometric method, we estimated the optical constants of the films, the refractive index, dielectric constant, and extinction coefficient show a normal dispersion behavior. The high crystallinity, high transmittance, suitable surface topography, and improved electrical performances of the Ni-doped BaSnO3 films make them excellent candidates for optoelectronic devices and solar cells.

Dataset Information

Tunable electron property induced by B-doping in g-C₃N₄.

Publications

Tunable electron property induced by B-doping in g-C<sub>3</sub>N<sub>4</sub>.

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