scholarly journals Analogous Atomic and Electronic Properties between V N and V N C B Defects in Hexagonal Boron Nitride

2022 ◽  
Vol 2022 ◽  
pp. 1-6
Author(s):  
Chang-Youn Moon ◽  
Kee-Suk Hong ◽  
Yong-Sung Kim
Keyword(s):  
Boron Nitride ◽  
Charge State ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Photon Emission ◽  
Vacancy Defect ◽  
Nitrogen Vacancy ◽  
Energy Structure ◽  
Excitation Energies ◽  
Symmetry Structure

We investigate defect properties in hexagonal boron nitride (hBN) which is attracting much attention as a single photon emitter. Using first-principles calculations, we find that nitrogen-vacancy defect V N has a lower energy structure in C 1 h symmetry in 1− charge state than the previously known D 3 h symmetry structure. Noting that carbon has one more valence electron than boron species, our finding naturally points to the correspondence between V N and V N C B defects with one charge state difference between them, which is indeed confirmed by the similarity of atomic symmetries, density of states, and excitation energies. Since V N C B is considered as a promising candidate for the source of single photon emission, our study suggests V N as another important candidate worth attention, with its simpler form without the incorporation of foreign elements into the host material.

scholarly journals Syngas Molecules as Probes for Defects In 2D Hexagonal Boron Nitride: their Adsorption and Vibrations

2020 ◽  
Author(s):  
Tao Jiang ◽  
Duy Le ◽  
Takat B. Rawal ◽  
Talat S. Rahman
Keyword(s):  
Boron Nitride ◽  
Small Molecules ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Photon Emission ◽  
Deep Understanding ◽  
Single Layer ◽  
Dissociative Adsorption ◽  
Nitrogen Vacancy ◽  
Defect States

<div> <p>Single-layer, defect-laden hexagonal boron nitride (<i>dh</i>-BN) is attracting a great deal of attention for its diverse applications: catalysis on the one hand, and single photon emission on the other. As possible probes for identifying some common defects in single-layer <i>h</i>-BN, we present results of <i>ab initio</i> calculations for the adsorption and vibrational characteristics of syngas molecules (H<sub>2</sub>, CO, CO<sub>2</sub>) on <i>dh</i>-BN containing one of four types of defects: nitrogen vacancy (V<sub>N</sub>), boron vacancy (V<sub>B</sub>), Stone–Wales defect (SW), and nitrogen substituted by boron (B<sub>N</sub>). Through a comparative examination of adsorption features, charge transfer, electronic structure, and vibrational spectrum, we obtain a deep understanding of the interaction of these molecules with <i>dh</i>-BN and the role of the defect states. We find that while CO and CO<sub>2</sub> chemisorb, molecular H<sub>2</sub> physisorbs, but dissociative adsorption of H<sub>2</sub> is feasible on <i>dh</i>-BN. V<sub>N</sub> and V<sub>B</sub> show strong affinity for CO and CO<sub>2</sub> since the defect states induced by them lie close to the Fermi level. SW does not favor adsorption of these small molecules, as the process for each is endothermic. At B<sub>N </sub>CO adsorbs strongly but CO<sub>2</sub> only weakly. Vibrational frequencies of notable modes localized at the adsorbed molecules are analyzed and suggested as measures for identification of the defect type. Systematically investigating the adsorption of small molecules on these defects, we predict that <i>dh</i>-BN with V<sub>N</sub> is a good catalyst candidate for CO<sub>2</sub> hydrogenation.</p></div>

scholarly journals Syngas Molecules as Probes for Defects In 2D Hexagonal Boron Nitride: their Adsorption and Vibrations

2020 ◽  
Author(s):  
Tao Jiang ◽  
Duy Le ◽  
Takat B. Rawal ◽  
Talat S. Rahman
Keyword(s):  
Boron Nitride ◽  
Small Molecules ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Photon Emission ◽  
Deep Understanding ◽  
Single Layer ◽  
Dissociative Adsorption ◽  
Nitrogen Vacancy ◽  
Defect States

<div> <p>Single-layer, defect-laden hexagonal boron nitride (<i>dh</i>-BN) is attracting a great deal of attention for its diverse applications: catalysis on the one hand, and single photon emission on the other. As possible probes for identifying some common defects in single-layer <i>h</i>-BN, we present results of <i>ab initio</i> calculations for the adsorption and vibrational characteristics of syngas molecules (H<sub>2</sub>, CO, CO<sub>2</sub>) on <i>dh</i>-BN containing one of four types of defects: nitrogen vacancy (V<sub>N</sub>), boron vacancy (V<sub>B</sub>), Stone–Wales defect (SW), and nitrogen substituted by boron (B<sub>N</sub>). Through a comparative examination of adsorption features, charge transfer, electronic structure, and vibrational spectrum, we obtain a deep understanding of the interaction of these molecules with <i>dh</i>-BN and the role of the defect states. We find that while CO and CO<sub>2</sub> chemisorb, molecular H<sub>2</sub> physisorbs, but dissociative adsorption of H<sub>2</sub> is feasible on <i>dh</i>-BN. V<sub>N</sub> and V<sub>B</sub> show strong affinity for CO and CO<sub>2</sub> since the defect states induced by them lie close to the Fermi level. SW does not favor adsorption of these small molecules, as the process for each is endothermic. At B<sub>N </sub>CO adsorbs strongly but CO<sub>2</sub> only weakly. Vibrational frequencies of notable modes localized at the adsorbed molecules are analyzed and suggested as measures for identification of the defect type. Systematically investigating the adsorption of small molecules on these defects, we predict that <i>dh</i>-BN with V<sub>N</sub> is a good catalyst candidate for CO<sub>2</sub> hydrogenation.</p></div>

Single-photon emission from two-dimensional hexagonal boron nitride annealed in a carbon-rich environment

2020 ◽  
Vol 117 (24) ◽  
pp. 244002
Author(s):  
Chao Lyu ◽  
Yaozheng Zhu ◽  
Pingfan Gu ◽  
Jiandong Qiao ◽  
Kenji Watanabe ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Photon Emission ◽  
Two Dimensional ◽  
Single Photon Emission

scholarly journals Identifying carbon as the source of visible single-photon emission from hexagonal boron nitride

2020 ◽  
Author(s):  
Noah Mendelson ◽  
Dipankar Chugh ◽  
Jeffrey R. Reimers ◽  
Tin S. Cheng ◽  
Andreas Gottscholl ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Photon Emission ◽  
Single Photon Emission

scholarly journals Midgap radiative centers in carbon-enriched hexagonal boron nitride

2020 ◽  
Vol 117 (24) ◽  
pp. 13214-13219 ◽  
Author(s):  
Maciej Koperski ◽  
Diana Vaclavkova ◽  
Kenji Watanabe ◽  
Takashi Taniguchi ◽  
Kostya S. Novoselov ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Near Infrared ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Luminescence Spectra ◽  
Energy Structure ◽  
Defect States ◽  
Wide Bandgap Material ◽  
Single Photon Emitters ◽  
Far Ultraviolet

When serving as a protection tissue and/or inducing a periodic lateral modulation for/in atomically thin crystals, hexagonal boron nitride (hBN) has revolutionized the research on van der Waals heterostructures. By itself, hBN appears as an emergent wide-bandgap material, which, importantly, can be optically bright in the far-ultraviolet range and which frequently displays midgap defect-related centers of yet-unclear origin, but, interestingly, acting as single-photon emitters. Controlling the hBN doping is of particular interest in view of the possible practical use of this material. Here, we demonstrate that enriching hBN with carbon (C) activates an optical response of this material in the form of a series of well-defined resonances in visible and near-infrared regions, which appear in the luminescence spectra measured under below-bandgap excitation. Two, qualitatively different, C-related radiative centers are identified: One follows the Franck–Condon principle that describes transitions between two defect states with emission/annihilation of optical phonons, and the other shows atomic-like resonances characteristic of intradefect transitions. With a detailed characterization of the energy structure and emission dynamics of these radiative centers, we contribute to the development of controlled doping of hBN with midgap centers.

scholarly journals Single photon emission from plasma treated 2D hexagonal boron nitride

Nanoscale ◽  
2018 ◽  
Vol 10 (17) ◽  
pp. 7957-7965 ◽  
Author(s):  
Zai-Quan Xu ◽  
Christopher Elbadawi ◽  
Toan Trong Tran ◽  
Mehran Kianinia ◽  
Xiuling Li ◽  
...  
Keyword(s):  
Boron Nitride ◽  
Plasma Etching ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Photon Emission ◽  
Single Photon Emission ◽  
Single Photon Emitters ◽  
Ar Plasma

Ar plasma etching and annealing are highly robust in generating oxygen related single photon emitters in hBN.

scholarly journals Substitutional impurities in monolayer hexagonal boron nitride as single-photon emitters

2020 ◽  
Vol 10 ◽  
pp. 184798042094934
Author(s):  
Michele Re Fiorentin ◽  
Kiptiemoi Korir Kiprono ◽  
Francesca Risplendi
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Photon Emission ◽  
Single Photon Emission ◽  
Defect States ◽  
Impurity Atoms ◽  
Single Photon Emitters ◽  
Substitutional Impurities

Single-photon emitters in hexagonal boron nitride have attracted great attention over the last few years due to their excellent optoelectronical properties. Despite the vast range of results reported in the literature, studies on substitutional impurities belonging to the 13th and 15th groups have not been reported yet. Here, through theoretical modeling, we provide direct evidence that hexagonal boron nitride can be opportunely modified by introducing impurity atoms such as aluminum or phosphorus that may work as color centers for single-photon emission. By means of density functional theory, we focus on determining the structural stability, induced strain, and charge states of such defects and discuss their electronic properties. Nitrogen substitutions with heteroatoms of group 15 are shown to provide attractive features (e.g. deep defect levels and localized defect states) for single-photon emission. These results may open up new possibilities for employing innovative quantum emitters based on hexagonal boron nitride for emerging applications in nanophotonics and nanoscale sensing devices.

scholarly journals Optical quantum technologies with hexagonal boron nitride single photon sources

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Akbar Basha Dhu-al-jalali-wal-ikram Shaik ◽  
Penchalaiah Palla
Keyword(s):  
Boron Nitride ◽  
Density Functional ◽  
Light Emission ◽  
Single Photon ◽  
Hexagonal Boron Nitride ◽  
Photon Emission ◽  
Building Blocks ◽  
Wide Range ◽  
Photon Sources ◽  
Quantum Emitters

AbstractSingle photon quantum emitters are important building blocks of optical quantum technologies. Hexagonal boron nitride (hBN), an atomically thin wide band gap two dimensional material, hosts robust, optically active luminescent point defects, which are known to reduce phonon lifetimes, promises as a stable single-photon source at room temperature. In this Review, we present the recent advances in hBN quantum light emission, comparisons with other 2D material based quantum sources and analyze the performance of hBN quantum emitters. We also discuss state-of-the-art stable single photon emitter’s fabrication in UV, visible and near IR regions, their activation, characterization techniques, photostability towards a wide range of operating temperatures and harsh environments, Density-functional theory predictions of possible hBN defect structures for single photon emission in UV to IR regions and applications of single photon sources in quantum communication and quantum photonic circuits with associated potential obstacles.

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