The origin of deep-level impurity transitions in hexagonal boron nitride

Du, Xiaozhang; Li, J.; Lin, J. Y.; Jiang, H. X.

doi:10.1063/1.4905908

Cited by 92 publications

(110 citation statements)

References 38 publications

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“…It is important to conclude here that the abovementioned lowest electronic transitions of about 4 eV are good candidates to explain the famous 4 eV color band appearing in numerous experiments . The excitation is in all cases localized on the defect, what should correspond to the observed sharp peak in experimental spectra.…”

Section: Resultsmentioning

confidence: 55%

“…Such states are good candidates to be detected by, for example, the time‐resolved PL spectroscopy, especially if their character is taken into account. Our calculations show that several candidates can be proposed, which have the lowest excited states within the energy range of the experimental 4 eV band . The most probable candidates are the C B C N , C 4 cis , and C 4 trans defects, although SWC B C N and V N C N cannot be totally excluded.…”

Section: Discussionmentioning

confidence: 77%

“…It should be noted that if phonon replicas present in PL spectra are strong (like in, eg, Refs. ), this could suggest that they originate from a localized vibration instead of the lattice one. However, the difference between both frequencies calculated by us and the measured one as a distance between replicas is too small compared to uncertainties of the calculation in order to make an unanimous conclusion on this subject.…”

Section: Resultsmentioning

confidence: 99%

“…The lines at about 4.1 eV with two‐phonon replicas separated by 200 meV were interpreted as an emission line from the nitrogen vacancy (V N ) to C N in Ref. . In another study the 5.3 eV line with the phonon replica was again attributed to a single carbon impurity replacing nitrogen .…”

Section: Introductionmentioning

confidence: 90%

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Exploring point defects in hexagonal boron‐nitrogen monolayers

Korona

Chojecki

2019

Int J of Quantum Chemistry

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A comprehensive theoretical study of selected point defects for a monolayer of hexagonal boron nitride (h‐BN) is presented. Two‐dimensional structures were simulated through large h‐BN molecular clusters and used to examine various defects, like: atom vacancies, atom substitutions, or distortions of the hexagonal lattice. Since carbon contaminations are very common in the h‐BN technology, a particular attention has been paid to carbon impurities. The calculations of IR spectra for the doped molecular clusters reveal the presence of additional frequencies, which in many cases correspond to defect‐bound modes. In particular, when two carbon atoms are close to each other, a localized stretching CC mode of a high intensity has been found, with a frequency value of about 100‐200 cm–1 higher than for collective BN stretch frequencies. Absorption UV‐Vis spectra obtained from time‐dependent density functional theory show that the inclusion of impurities results in an emergence of several low‐energy electronic excitations, from which some are localized on a defect, while other are delocalized. Energies of these excitations are strongly dependent on the defect type, and they range from about 0.7 to 6.1 eV for the lowest excitations. Based on UV‐Vis spectra we propose several candidates which could be responsible for the experimental 4 eV color band. These defects are built from two or four adjacent carbon atoms and have the lowest excitation ranging from 3.9 to 4.8 eV, which is strongly localized on the defect.

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Section: Resultsmentioning

confidence: 55%

Section: Discussionmentioning

confidence: 77%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 90%

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Exploring point defects in hexagonal boron‐nitrogen monolayers

Korona

Chojecki

2019

Int J of Quantum Chemistry

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“…9 The other is a much narrower band with a clearly distinguishable zero-phonon line (ZPL) at 4.08 eV (typically called the 4.1 eV band in the literature) and which is accompanied by a few phonon replicas. [8][9][10] The dimensionless Huang-Rhys parameter, which quantifies electronphonon coupling during optical transitions, 11 was estimated to fall in the range S = 1 − 2 for this band. 12 The PL of this structured band appears when excitation energies exceed the ZPL of 4.1 eV.…”

mentioning

confidence: 99%

Carbon dimer defect as a source of the 4.1 eV luminescence in hexagonal boron nitride

Mackoit-Sinkeviciene

Maciaszek

Walle

et al. 2019

Applied Physics Letters

120

133

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We propose that the carbon dimer defect CBCN in hexagonal boron nitride gives rise to the ubiquitous narrow luminescence band with a zero-phonon line of 4.08 eV (usually labeled the 4.1 eV band). Our first-principles calculations are based on hybrid density functionals that provide a reliable description of wide band-gap materials. The calculated zero-phonon line energy of 3.8 eV is close to the experimental value, and the deduced Huang-Rhys factor of S ≈ 2.0, indicating modest electron-phonon coupling, falls within the experimental range. The optical transition occurs between two localized π-type defects states, with a very short radiative lifetime of 1.7 nanoseconds, in very good accord with experiments.

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Kinetics of Graphene and 2D Materials Growth

2018

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During the last 10 years, remarkable achievements on the chemical vapor deposition (CVD) growth of 2D materials have been made, but the understanding of the underlying mechanisms is still relatively limited. Here, the current progress on the understanding of the growth kinetics of 2D materials, especially for their CVD synthesis, is reviewed. In order to present a complete picture of 2D materials' growth kinetics, the following factors are discussed: i) two types of growth modes, namely attachment‐limited growth and diffusion‐limited growth; ii) the etching of 2D materials, which offers an additional degree of freedom for growth control; iii) a number of experimental factors in graphene CVD synthesis, such as structure of the substrate, pressure of hydrogen or oxygen, temperature, etc., which are found to have profound effects on the growth kinetics; iv) double‐layer and few‐layer 2D materials' growth, which has distinct features different from the growth of single‐layer 2D materials; and v) the growth of polycrystalline 2D materials by the coalescence of a few single crystalline domains. Finally, the current challenges and opportunities in future 2D materials' synthesis are summarized.

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The origin of deep-level impurity transitions in hexagonal boron nitride

Cited by 92 publications

References 38 publications

Exploring point defects in hexagonal boron‐nitrogen monolayers

Exploring point defects in hexagonal boron‐nitrogen monolayers

Carbon dimer defect as a source of the 4.1 eV luminescence in hexagonal boron nitride

Kinetics of Graphene and 2D Materials Growth

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