Erratum: Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials [Phys. Rev. X 
<b>4</b>
, 031044 (2014)]

Komsa, Hannu‐Pekka; Berseneva, Natalia; Krasheninnikov, Arkady V.; Nieminen, Risto M.

doi:10.1103/physrevx.8.039902

Cited by 45 publications

(48 citation statements)

References 5 publications

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“…SLABCC is based on the scheme proposed by Komsa and Pasquarello. [ 38 ] For the correction, the static dielectric constant

ε_{0}

should be used in principle if the ionic cores are allowed to relax. However, it was shown that, due to the explicit screening in the supercell, the high‐frequency value

ε^{\infty}

gives a better approximation.…”

Section: Methodsmentioning

confidence: 99%

Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride

Khorasani

Frauenheim

Aradi

et al. 2021

Physica Status Solidi (b)

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Nitrogen interstitials (normalNnormali) have the lowest formation energy among intrinsic defects of hexagonal boron nitride (hBN) under n‐type and N‐rich conditions. Using an optimized hybrid functional, which reproduces the gap and satisfies the generalized Koopman's condition, an normalNnormali configuration is found, which is lower in energy than the ones reported so far. The (0/–) charge transition level is also much deeper, so normalNnormali acts as a very efficient compensating center in n‐type samples. Its calculated photoluminescence (PL) at 3.0 eV agrees well with the position of an N‐sensitive band measured at 3.1 eV. It is also found that the nitrogen vacancy (normalVnormalN) cannot be the origin of the three‐boron‐center (TBC) electron paramagnetic resonance (EPR) center and in thermal equilibrium it is even unlikely to exist in n‐type samples.

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“…SLABCC is based on the scheme proposed by Komsa and Pasquarello. [ 38 ] For the correction, the static dielectric constant

ε_{0}

should be used in principle if the ionic cores are allowed to relax. However, it was shown that, due to the explicit screening in the supercell, the high‐frequency value

ε^{\infty}

gives a better approximation.…”

Section: Methodsmentioning

confidence: 99%

Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride

Khorasani

Frauenheim

Aradi

et al. 2021

Physica Status Solidi (b)

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“…The interlayer distances between Cd and X(Δ d 2 ) are also on the increase, while no evident change happens for the interlayer distance between the center two layers of Cd(Δ d 2 ) with different X. The binding energies of all the CdX monolayers (all higher than 3.0 eV) indicate that their stability and feasibility are comparable with other 2D materials . To confirm the dynamic stability of the CdX monolayers, we calculated phonon spectra of all the systems and the result of CdF is shown in Figure (d), and the other results can be found in Figure S1, Supporting Information.…”

Section: The Optimized Lattice Constants (A) Bond Lengths (Lcd − X Amentioning

confidence: 99%

“…By fitting the bands around high symmetry K or K’ point with the formula of v f = Δ E /Δ k , the Fermi velocities of all the systems are obtained and the results are presented in Table . They share with the same order Fermi velocity of graphene (10 6 m s −1 ) . It is important to note that the systems can change from semimetal into insulator after turning on SOC, and we will discuss the impact of SOC later.…”

Section: The Optimized Lattice Constants (A) Bond Lengths (Lcd − X Amentioning

confidence: 99%

A New Family of Two‐Dimensional Topological Materials: CdX (X = F, Cl, Br, and I)

Wang

Zhou

et al. 2019

Physica Rapid Research Ltrs

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Two‐dimensional (2D) transition‐metal halides have attracted great interest owing to their versatile applications in electronics, optoelectronics, and renewable energy storage/conversions. Using first‐principles calculations, it is proposed that a new series of 2D transition‐metal halide CdX (X = F, Cl, Br, and I) monolayers with honeycomb lattice structure show topological properties. When omitting the spin–orbital coupling (SOC) effect, all of them behave as Dirac semimetal whose Fermi surface is composed of two Dirac points at high symmetry K and K’ points in Brillouin zone. When considering the SOC effect, CdCl, CdBr, and CdI monolayers behave as topological insulators with global band gap, whereas CdF is converted from Dirac semimetal into topological metal with local band gap. The nontrivial topological properties are further proved by their nontrivial edge states. The fascinating properties of the CdX (X = F, Cl, Br, and I) monolayers show their potential for future quantum computing and next generation of high‐speed electronic devices.

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“…[179] Defect centers are widely present in TMD samples and are being closely investigated both from experimental and modeling points of view. [197][198][199][200] They can act as trapping or scattering centers for charge carriers [146,201] and, at sufficiently large defect densities, potentially contribute to gain. Especially in the lowexcitation regime of monolayer gain materials, these contributions can be dominant due to fast exciton recombination into loss channels and little amounts of gain that can be expected from plasma contributions.…”

Section: Alternative Gain Mechanismsmentioning

confidence: 99%

Atomically Thin van der Waals Semiconductors—A Theoretical Perspective

Gies

Steinhoff

2021

Laser & Photonics Reviews

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2D semiconductors and their heterostructures have developed into a flourishing research field. A more or less simultaneous start of experimental and theoretical developments has led to continuous advancements in both branches of physics that continue to benefit from one another in an exemplary manner. This article gives an overview of the theoretical advancements that have resulted from a decade of research on 2D van der Waals materials and reviews current theoretical methods, focussing on exciton-plasma balance, excited-state optics, and laser physics.

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Erratum: Charged Point Defects in the Flatland: Accurate Formation Energy Calculations in Two-Dimensional Materials [Phys. Rev. X 4 , 031044 (2014)]

Cited by 45 publications

References 5 publications

Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride

Identification of the Nitrogen Interstitial as Origin of the 3.1 eV Photoluminescence Band in Hexagonal Boron Nitride

A New Family of Two‐Dimensional Topological Materials: CdX (X = F, Cl, Br, and I)

Atomically Thin van der Waals Semiconductors—A Theoretical Perspective

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