DFT study of the electronic, vibrational, and optical properties of SnO2

Borges, Pablo D.; Scolfaro, L. M. R.; Alves, H. W. Leite; Silva, Eronides F. da

doi:10.1007/s00214-009-0672-3

Cited by 103 publications

(65 citation statements)

References 33 publications

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“…19 Remarkable agreement is also found between the calculated internal cell parameter u with values from neutron diffraction 20 and X-ray diffraction 19 experiments. Our values for c/a and u agree well with previous hybrid functional 65 and DFT-GGA 18 results, while our a lattice constant turns out to be about 2 % smaller than the DFT-GGA value.…”

Section: Atomic Geometry and Elastic Propertiessupporting

confidence: 91%

“…The effective masses for electrons agree reasonably well with the best experimental results as determined by submillimeter cyclotron resonance. 69 We note that the inclusion of QP effects improves the agreement with experiment in comparison to previous results from DFT-GGA 18 and hybrid functionals. 65 The effective hole masses are predictions since they are yet to be measured, but are smaller than previous calculations.…”

Section: Effective Massessupporting

confidence: 67%

“…Experimentally the explored energy range was limited, 16,17 while a theoretical study neglected the impact of excitonic effects. 18 SnO 2 is known to crystallize in the rutile structure with space group P4 2 /mnm or D 14 4h (SG136) under ambient conditions. 19,20 The fundamental gap is direct but the corresponding dipole transitions are symmetry-forbidden.…”

Section: Introductionmentioning

confidence: 99%

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Tin dioxide from first principles: Quasiparticle electronic states and optical properties

et al. 2011

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The structural, electronic, and optical properties of the semiconducting oxide SnO 2 are investigated using first-principles calculations. We employ the G 0 W 0 formalism based on hybrid-functional calculations to compute the quasiparticle band structure and density of states for which we find good agreement with results from photoemission and two-photon absorption experiments. We also address open questions regarding the band ordering and band symmetries. In a second step we use our electronic structure as a starting point to calculate optical spectra by solving the Bethe-Salpeter equation including the electron-hole interaction. The dielectric tensor is predicted for a wide range of photon energies. Our results resolve the long-standing discrepancy between theory and experiment on the highly anisotropic onsets of absorption. The anisotropy can be explained in terms of dipole-allowed direct transitions in the vicinity of the valence-band maximum without having to invoke lower lying valence bands.

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Section: Atomic Geometry and Elastic Propertiessupporting

confidence: 91%

Section: Effective Massessupporting

confidence: 67%

Section: Introductionmentioning

confidence: 99%

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Tin dioxide from first principles: Quasiparticle electronic states and optical properties

et al. 2011

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“…III B), the effective masses of BaSnO 3 and (Ba,La)SnO 3 are predicted to be ~0.4m 0 . It turns out that the value of ~0.4m 0 is comparable to, but not particularly smaller than the theoretically predicted effective masses of other wide-band-gap oxide semiconductors, e.g., In 2 O 3 (0.30m 0 ), 49 SnO 2 (0.38m 0 ), 50 and ZnO (0.24m 0 ). 51 The effective mass can be also estimated by the ranging from 0.06 to 0.5m 0 , indicating that it is rather sensitive to the approximation in the DFT calculation.…”

Section: B Effective Massmentioning

confidence: 89%

Physical properties of transparent perovskite oxides (Ba,La)SnO3with high electrical mobility at room temperature

et al. 2012

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Transparent electronic materials are increasingly in demand for a variety of optoelectronic applications, ranging from passive transparent conductive windows to active thin film transistors. suggest that the doped BaSnO 3 system holds great potential for realizing all perovskite-based, transparent high-temperature high-power functional devices as well as highly mobile two-dimensional electron gas via interface control of heterostructured films.

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“…1 Lattice dynamics, phase transitions, and nanostructures of SnO 2 have been studied by measurements of optical phonons with Raman, Brillouin, or infrared spectroscopy [2][3][4][5][6] and by computation with force field models or density functional theory. 2,[7][8][9][10][11] Rutile SnO 2 is tetragonal with the space group P 4/mnm. The modes of symmetry B 1g , E g , A 1g , and B 2g are Raman active ( Fig.…”

Section: Introductionmentioning

confidence: 99%

Phonon anharmonicity of rutile SnO2studied by Raman spectrometry and first principles calculations of the kinematics of phonon-phonon interactions

Lan

Fultz

2012

Phys. Rev. B

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Raman spectra of rutile tin dioxide (SnO 2 ) were measured at temperatures from 83 to 873 K. The pure anharmonicity from phonon-phonon interactions was found to be large and comparable to the quasiharmonicity. First-principles calculations of phonon dispersions were used to assess the kinematics of three-phonon and four-phonon processes. These kinematics were used to generate Raman peak widths and shifts, which were fit to measured data to obtain the cubic and quartic components of the anharmonicity for each Raman mode. The B 2g mode had a large quartic component, consistent with the symmetry of its atom displacements. The broadening of the B 2g mode with temperature showed an unusual concave-downwards curvature. This curvature is caused by a change with temperature in the number of down-conversion decay channels, originating with the wide band gap in the phonon dispersions.

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DFT study of the electronic, vibrational, and optical properties of SnO2

Cited by 103 publications

References 33 publications

Tin dioxide from first principles: Quasiparticle electronic states and optical properties

Tin dioxide from first principles: Quasiparticle electronic states and optical properties

Physical properties of transparent perovskite oxides (Ba,La)SnO3with high electrical mobility at room temperature

Phonon anharmonicity of rutile SnO2studied by Raman spectrometry and first principles calculations of the kinematics of phonon-phonon interactions

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