Origin of structure and zero-phonon-line anomalies of 
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 centers in diamond 
<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mo>(</mml:mo><mml:mi>X</mml:mi><mml:mo>=</mml:mo><mml:mi>Si</mml:mi><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi>Ge</mml:mi><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi>Sn</mml:mi><mml:mo>,</mml:mo><mml:mo> </mml:mo><mml:mi>Pb</mml:mi><mml

Qiu, Chen; Deng, Hui‐Xiong; Geng, Songyuan; Wei, Su‐Huai

doi:10.1103/physrevb.107.214110

Cited by 5 publications

(2 citation statements)

References 36 publications

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“…And energy convergence criterion is 10 −5 eV. Except for structure relaxations, more accurate hybrid functional [Heyd-Scuseria-Ernzerhof (HSE)] [22] is adopted, which is used for data screening [26][27][28]. The calculated SnO 2 band gap, based on HSE06, is 2.55 eV, which is a little smaller than the experimental result (3.56 eV) [29].…”

Section: Details Of the Computational Methodsmentioning

confidence: 99%

Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO₂

Wang,

Kang,

Chen

et al. 2024

J. Phys.: Condens. Matter

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Based on the density functional theory, the defective band structures (DBSs), ionization energy and formation energy for Niobium (Nb), Molybdenum (Mo) and Tungsten (W)-doped SnO2 are calculated. The DBSs show Nb, Mo and W substituting Sn (labeled as NbSn, MoSn and WSn) could form the localized impurity states which are above the conduction band minimum (CBM). These characteristics can be attributed to the energy of dopants′ d-orbitals are much higher than that of Sn-s and -d orbital as well as O-2p orbitals, and the dopants with their neighboring atoms would form the non-bonding impurity states. The DBSs confirm NbSn, MoSn and WSn are typical n-type defects in SnO2. The ionization energies ε(0/+) for NbSn, MoSn and WSn are higher than 0.22 eV above CBM, indicating these defects could be fully ionized. We find the NbO and MoO3 are promising dopant sources, as the thermodynamic equilibrium fabrication scheme is considered. Taking Nb-doped SnO2 as an example, we find a few NbSn could induce high conductivity (541 S cm-1). These results suggest that SnO2 containing NbSn, MoSn and WSn are promising n-type semiconductors. Our findings would provide a better understanding of the n-type properties in Nb, Mo and W-doped SnO2.

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Section: Details Of the Computational Methodsmentioning

confidence: 99%

Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO₂

Wang,

Kang,

Chen

et al. 2024

J. Phys.: Condens. Matter

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“…1,14,17,18) The G4V − centers have a split-vacancy structure in which a group IV atom (Si, Ge, Sn, and Pb) lies between two carbon vacancies in a diamond lattice with D 3d symmetry. 16,[19][20][21][22] This inversion-symmetric and phonon-insulated configuration means the G4V − centers have a weak electron-phonon coupling and thus exhibit narrow and strong ZPLs. 23) Negatively charged silicon-and germanium-vacancy (SiV − and GeV − , respectively) centers are representative G4V − centers, of which the ZPLs in bulksized diamonds are located at 1.68 and 2.06 eV with linewidths of ca.…”

Section: Introductionmentioning

confidence: 99%

Optical properties of negatively charged germanium-vacancy centers in detonation nanodiamonds with an average single-digit nanometer particle size

Makino,

Saito,

Minowa

et al. 2024

Jpn. J. Appl. Phys.

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Nanodiamonds that contain germanium-vacancy centers (GeV-NDs) exhibit significant potential for biomedical and quantum science applications. GeV-NDs with an average particle size of 9 nm were recently fabricated through a detonation process that enables the practical-scale production of detonation NDs (DNDs). However, the optical properties of the GeV centers in the DNDs have not been studied thoroughly. In particular, the luminescence spectrum of these GeV-DNDs had an unassigned peak at 1.98 eV. Here, we investigate the optical properties of GeV-DNDs under various conditions. Although the GeV-DNDs exhibit a zero-phonon line (ZPL) with similar excitation energy dependence and photostability to their bulk counterparts, the ZPL linewidth is broader. The 1.98 eV-peak is attributed to a composite phonon sideband peak. The unique properties of the GeV centers in these small DNDs are explained by enhanced electron–phonon coupling.

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Computations on platinum based ternary ferromagnetic half metals for spin valve diodes and green energy technology based thermoelectric

Klinton Brito,

Shobana Priyanka,

Srinivasan

et al. 2024

Journal of Magnetism and Magnetic Materials

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Origin of structure and zero-phonon-line anomalies of XV centers in diamond (X=Si, Ge, Sn, Pb

Cited by 5 publications

References 36 publications

Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO₂

Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO₂

Optical properties of negatively charged germanium-vacancy centers in detonation nanodiamonds with an average single-digit nanometer particle size

Computations on platinum based ternary ferromagnetic half metals for spin valve diodes and green energy technology based thermoelectric

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Origin of structure and zero-phonon-line anomalies of XV centers in diamond (X=Si, Ge, Sn, Pb

Cited by 5 publications

References 36 publications

Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO2

Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO2

Optical properties of negatively charged germanium-vacancy centers in detonation nanodiamonds with an average single-digit nanometer particle size

Computations on platinum based ternary ferromagnetic half metals for spin valve diodes and green energy technology based thermoelectric

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Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO₂

Understanding the role of Niobium, Molybdenum and Tungsten in realizing of the transparent n-type SnO₂