Versatile electrical behavior of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mn>1</mml:mn><mml:mi>T</mml:mi><mml:mtext>−</mml:mtext><mml:msub><mml:mi>TiS</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:mrow></mml:math>elucidated from a theoretical study

Stoliaroff, Adrien; Latouche, Camille; Jobic, Stéphane

doi:10.1103/physrevb.99.165122

Cited by 15 publications

(9 citation statements)

References 97 publications

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“…In our paper, we have used scanning tunneling microscopy (STM) to directly measure the band gap of TiS 2 and observe the Ti interstitial. Regarding the theoretical part of our paper, the new contributions are that (1) our calculated density of states on defects directly corroborate the experimental observation of Ti interstitial, as predicted in ref , (2) the new SCAN-rVV10+U method allows us to include the dispersion force in an ab initio means while accurately obtaining the atomic structure, as described in ref , (3) the SCAN-rVV10+U method also yields nearly the same band gap as our experimental value, and (4) last but not least, we use a 588-atom supercell to study all relevant defects in TiS 2 to reach a conclusion.…”

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confidence: 82%

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Correction to “Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS₂”

Wang¹,

Qiu²,

Xia³

et al. 2019

J. Phys. Chem. Lett.

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confidence: 82%

“…It is a regret that during the initial submission (on Jan. 15, 2019) of our manuscript to another ACS journal, there were two papers , published on the same topic, which have been unfortunately missed in our resubmission to J. Phys. Chem.…”

mentioning

confidence: 99%

Correction to “Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS₂”

Wang¹,

Qiu²,

Xia³

et al. 2019

J. Phys. Chem. Lett.

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“…From the theoretical side, Density Functional Theory (DFT) is usually used for inorganic solids in optics to determine band gaps, identify electronic transitions at work in a given material, and get access to the complex refractive indexes. More recently, DFT has been employed to provide information on charge transition levels within the band gap, − enabling one to characterize the presence and the nature of defects in the studied structure. To our knowledge, such simulations have been reported for (only) intrinsic point defects in m -ZrO 2 . ,− Consequently, this prompted us to revisit in-depth the impact of defects ( i.e.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂

et al. 2021

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The present article is a thorough quantum mechanics investigation based on DFT method targeting the opto-electronic properties of the m-ZrO 2 material issuing from the presence of defects. Herein, we conclude that the luminescence observed around 477 nm (∼2.60 eV) corresponds to the charge transfer between Ti Zr and oxygen atoms (i.e., Ti 3+ + O -→ Ti 4+ + O 2 -), and not from oxygen vacancies or d -d transitions at Ti 3+ sites. Namely, based on constrained DFT calculations, an emission at 2.61 eV (475 nm) was calculated that matches perfectly with experiments (around 2.60 eV / 477 nm). Moreover, in order to demonstrate the propensity of the ZrO 2 host lattice to entrap titanium, intrinsic and extrinsic point defect formation energies on m-ZrO 2 were computed.

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“…More details are given in SI, besides, we followed the same methodology as in our previous studies. 34,35 The value of the Fermi level at which the charge changes from q 0 to q 1 is the charge transition level (q 0 ,q 1 ) , hereafter abbreviated CTL, given as stated in equation 2.…”

Section: Defect Formation Enthalpies and Concentrations Methodologiesmentioning

confidence: 99%

“…Band-edge position, Makov-Payne-like, Moss-Burstein type, and Perturbed Host States (PHS) corrections were included to account for finite-size effects. More details are given in SI; besides, we followed the same methodology as in our previous studies. , …”

Section: Computational Detailsmentioning

confidence: 99%

An Ab Initio Perspective on the Key Defects of CsCu₅Se₃, a Possible Material for Optoelectronic Applications

2020

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We report herein a study of the native point defects of a newly synthesized chalcogenide material, CsCu 5 Se 3 , using an ab initio approach (DFT + U, hybrid functional) to assess the electronic properties of the material through the supercell approach. The complex stability domain of this compound is investigated and defect formation enthalpies are calculated with respect to the synthesis conditions. It shows that the layered structure of this compound is very prone to cationic vacancies, leading to a very pronounced p-type behaviour. Depending on the conditions, V Cs or V Cu defects are the majority defects in the material and both play the role of acceptors. Chalcogen vacancies V Se are always much less concentrated than cationic vacancies, despite being sometime quite low in enthalpy. The calculated interstitial defects are negligible. Defect concentrations with respect to crystal growth temperature were also simulated and rise up to 10 21 cm −3 concentration for the majority defect above 500 K.

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Versatile electrical behavior of1T−TiS2elucidated from a theoretical study

Cited by 15 publications

References 97 publications

Correction to “Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS₂”

Correction to “Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS₂”

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂

An Ab Initio Perspective on the Key Defects of CsCu₅Se₃, a Possible Material for Optoelectronic Applications

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Versatile electrical behavior of1T−TiS2elucidated from a theoretical study

Cited by 15 publications

References 97 publications

Correction to “Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2”

Correction to “Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS2”

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO2

An Ab Initio Perspective on the Key Defects of CsCu5Se3, a Possible Material for Optoelectronic Applications

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Product

Resources

About

Correction to “Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS₂”

Correction to “Semimetal or Semiconductor: The Nature of High Intrinsic Electrical Conductivity in TiS₂”

Theoretical Calculations Meet Experiment to Explain the Luminescence Properties and the Presence of Defects in m-ZrO₂

An Ab Initio Perspective on the Key Defects of CsCu₅Se₃, a Possible Material for Optoelectronic Applications