Electronic and Optical Properties of Sn Doped Hexagonal BN Monolayer: A First-principles Study

Khan, Md. Sakib Hasan; Mime, Farha Islam; Islam, Md. Rafiqul

doi:10.1109/tensymp50017.2020.9230995

Cited by 7 publications

(3 citation statements)

References 9 publications

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“…48 The obtained analytical and simulation results for optical mechanisms demonstrate a good agreement with previous outcomes and experiments in terms of trend and value. [48][49][50]…”

Section: Resultsmentioning

confidence: 99%

Charge Carrier Statistics-Based Analytical Model and Simulation of Optical Mechanisms in White Graphene for High-Quality FETs and Optoelectronic Applications

Rahmani

Mohammadi

Abbasi

2023

ECS J. Solid State Sci. Technol.

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We investigated the scaling behaviors of charge carriers and optical mechanisms in white graphene. The approach was to provide analytical models for carrier velocity, carrier mobility, relaxation time, and optical mechanisms of white graphene such as optical conductivity, absorption, transmittance, reflectivity, extinction coefficients, and electron energy loss function. To do so, we started with identifying the analytical modeling of carrier concentration in the degenerate and nondegenerate regions. The computational models of carrier velocity, mobility, and relaxation time with numerical solutions were analytically derived, in which the normalized Fermi energy, carrier concentration, and temperature characteristics dependence were highlighted. Moreover, the optical mechanisms of white graphene were analytically modeled based on degenerate conductance. The proposed analytical models demonstrate a rational agreement with our simulation results and previous experiments in terms of trend and value. The remarkable properties of white graphene mentioned here and obtained results bring new hopes for using white graphene as a good substrate for nanomaterials such as graphene, germanene, stanene, and silicene in electronics and optoelectronic applications.

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“…48 The obtained analytical and simulation results for optical mechanisms demonstrate a good agreement with previous outcomes and experiments in terms of trend and value. [48][49][50]…”

Section: Resultsmentioning

confidence: 99%

Charge Carrier Statistics-Based Analytical Model and Simulation of Optical Mechanisms in White Graphene for High-Quality FETs and Optoelectronic Applications

Rahmani

Mohammadi

Abbasi

2023

ECS J. Solid State Sci. Technol.

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“…For calculating density functional theory (DFT) based dielectric function, ( ) = 1 ( ) + 2 ( ), the complex dielectric constant is evaluated first. Interestingly, a singularity between inter-band transition energies and complex dielectric function is found evaluated by [42], [43],…”

Section: Computational Methodologymentioning

confidence: 99%

Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

Khan

Islam

et al. 2021

IEEE Access

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Novel two-dimensional (2D) PtO2/GaN van der Waals (vdW) hetero-bilayers (HBL) are studied here for photocatalytic water splitting (PWS) application under first-principles density functional theory (DFT). We proposed six HBLs due to the atomic orientational variations and two of them are found dynamically stable confirmed by phonon dispersion curves. The two stable HBLs, HBL1, and HBL6 also show negative binding energy depicted by the interlayer distance-dependent binding energy curves. Among them, HBL1 has the lowest binding energy, suggesting the exothermic practicability of the material. Electronically both materials show a visible ranged indirect bandgap of ~2.65 (2.69) eV for HBL 1 (HBL6), lowered by ~2 times compared to their intrinsic constituents (2D PtO2, 2D GaN). The bandgaps also have type-II band orientation, which is highly required for efficient spatial carrier separation in photocatalytic water splitting (PWS) applications. The optical properties of the HBLs were also calculated, and it's found that the HBLs have ~2×10 5 cm -1 of perovskite material-like absorption coefficient in the visible spectrum, a key requirement for efficient photocatalysis. Reflectivity is as low as ~7 % in the visible spectrum, suggesting the low-loss nature of the materials. Photocatalytic band-edges with type-II band alignments show sufficient kinetic overpotential for hydrogen evolution reaction (HER) and oxygen evolution reaction (OER) in both HBLs, suggesting effective water-splitting capacity. Moreover, we have explored the biaxial strain-induced tunability of the electronic bandgap, absorption coefficients, and photocatalytic band edges. They all found responsive due to homogeneous biaxial strain and show bandgap-lowering, absorption coefficient visible shifting, and band-edges tuning from compressive to tensile strains in the -6 % to +6% range. These studies suggest that the novel PtO2/GaN vdW layered material can be a probable efficient material for visible-lightdriven photocatalytic water-splitting technology.INDEX TERMS 2D PtO2/GaN, hetero-bilayer, Van der Waals (vdW) concept, first-principles density functional theory (DFT), optoelectronic property, photocatalytic water splitting.

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“…The dielectric function is one of the fundamental data in optoelectronic applications. The electronic and optical properties of the material are completely described by the dielectric function [37,38]. At first, the real and imaginary parts of the dielectric function are discussed.…”

Section: Duv Response Of Mono-bilayer Bnnrsmentioning

confidence: 99%

Deep ultraviolet applications of mono-bilayer boron nitride nanoribbons: a first-principles study

Hao,

Li,

Shi

et al. 2024

Phys. Scr.

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The optical properties of mono-bilayer boron nitride nanoribbons (BNNRs) on deep ultraviolet (DUV) region were calculated by adjusting the width, interlayer spacing and layer stacking. The band structure of monolayer BNNRs is sensitive to the width. DUV response also changes with the width, interlayer spacing and layer stacking in the mono-bilayer BNNRs. The N-N layer stacking can improve the reflectivity and absorption coefficient of DUV response. Therefore, the electronic properties and DUV response of mono-bilayer BNNRs can be tuned through changing the width, interlayer spacing and layer stacking. Our results show that BNNRs can be applied for DUV communication and DUV detectors, etc.

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Electronic and Optical Properties of Sn Doped Hexagonal BN Monolayer: A First-principles Study

Cited by 7 publications

References 9 publications

Charge Carrier Statistics-Based Analytical Model and Simulation of Optical Mechanisms in White Graphene for High-Quality FETs and Optoelectronic Applications

Charge Carrier Statistics-Based Analytical Model and Simulation of Optical Mechanisms in White Graphene for High-Quality FETs and Optoelectronic Applications

Potential Visible-Light Driven PtO₂/GaN vdW Hetero-Bilayer Photocatalysts for Water Splitting Using First-Principles

Deep ultraviolet applications of mono-bilayer boron nitride nanoribbons: a first-principles study

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