CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

Naik, Mit H.; Jain, Manish

doi:10.1016/j.cpc.2018.01.011

Cited by 59 publications

(42 citation statements)

References 56 publications

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“…This issue was first pointed out by Noh et al [1] (and later on reported at least in Refs. [2,3]), who suggested using a fifth-order polynomial for the fitting.…”

mentioning

confidence: 99%

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

Komsa¹,

Berseneva²,

Krasheninnikov³

et al. 2018

Phys. Rev. X

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“…This issue was first pointed out by Noh et al [1] (and later on reported at least in Refs. [2,3]), who suggested using a fifth-order polynomial for the fitting.…”

mentioning

confidence: 99%

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

Komsa¹,

Berseneva²,

Krasheninnikov³

et al. 2018

Phys. Rev. X

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“…The formation energy of charged sulfur vacancies computed at the DFT level need to be correctedfor the spurious electrostatic interaction between the charge and its periodic images. The electrostatic corrections are computed using the CoFFEE code [64].…”

mentioning

confidence: 99%

Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS2

Naik

Jain

2018

Phys. Rev. Materials

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Monolayer MoS 2 has emerged as an interesting material for nanoelectronic and optoelectronic devices. The effect of substrate screening and defects on the electronic structure of MoS 2 are important considerations in the design of such devices. We find a giant renormalization to the freestanding quasiparticle band gap in the presence of metallic substrates, in agreement with recent scanning tunneling spectroscopy and photoluminescence experiments. Our sulfur vacancy defect calculations using the DFT+GW formalism, reveal two CTLs in the pristine band gap of MoS 2 .The (0/-1) CTL is significantly renormalized with the choice of substrate, with respect to the pristine valence band maximum. The (+1/0) level, on the other hand, is pinned 100 meV above the pristine VBM for the different substrates. This opens up a pathway to effectively engineer defect charge transition levels in 2D materials through choice of substrate.

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“…Note that this expression neglects higher order terms, which may not be negligible for thicker slabs. 16,41,42 However, the error here for monolayer MoS 2 (0.31 nm thickness) should be substantially less than 0.1 eV according to our previous studies, for example, the error for monolayer black phosphorus (0.21 nm thickness) is 0.04 eV and the error for thicker bilayer black phosphorus (0.77 nm thickness) is 0.13 eV. 19 Here IE ∞ is obtained at a fixed L Z = 40 Å with L x × L y ranging from 5 × 5 to 7 × 7.…”

Section: Calculation Of Ionization Energies Ie ∞mentioning

confidence: 99%

Excitation to defect-bound band edge states in two-dimensional semiconductors and its effect on carrier transport

et al. 2019

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The ionization of dopants is a crucial process for electronics, yet it can be unexpectedly difficult in two-dimensional materials due to reduced screening and dimensionality. Using first-principles calculations, here we propose a dopant ionization process for twodimensional semiconductors where charge carriers are only excited to a set of defect-bound band edge states, rather than to the true band edge states, as is the case in three-dimensions. These defect-bound states have small enough ionization energies but large enough spatial delocalization. With a modest defect density, carriers can transport through band by such states.npj Computational Materials (2019) 5:8 ; https://doi.

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CoFFEE: Corrections For Formation Energy and Eigenvalues for charged defect simulations

Cited by 59 publications

References 56 publications

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

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

Substrate screening effects on the quasiparticle band gap and defect charge transition levels in MoS2

Excitation to defect-bound band edge states in two-dimensional semiconductors and its effect on carrier transport

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