Experimental determination of the electronic band structure of SnO2

Reimann, K.; Steube, M.

doi:10.1016/s0038-1098(97)10151-x

Cited by 103 publications

(63 citation statements)

References 25 publications

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“…These include details of the valence-band (VB) ordering and band symmetries, 7-10 the role of indirect transitions, 9,11,12 and the exciton spectrum. 10,[13][14][15] Although SnO 2 is widely used for its optical properties, its dielectric function is not available in the literature. Experimentally the explored energy range was limited, 16,17 while a theoretical study neglected the impact of excitonic effects.…”

Section: Introductionmentioning

confidence: 99%

“…If the exciton derives from the band edges, the optical and the fundamental gap differ by the exciton binding energy, which is on the order of 30 meV in SnO 2 . 10,21,25 A measurement of the fundamental gap by direct and inverse photoemission spectroscopy (PES and IPES, respectively) has, to our knowledge, not been reported yet. It is also unlikely that the combination of PES and IPES would reach the accuracy to resolve a 30 meV difference in the two band gaps.…”

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: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

et al. 2011

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“…A disadvantage of the hybrid QM/MM method is the difficulty in reproducing truly delocalized states, such as those necessary to determine electron affinities in n-type TCOs and hence the energy in the reactions above of an electron, e − (determining the energies of holes, however, is straightforward). As the defects studied here, however, all possess compact wave functions that are well confined within the QM region (see below), such electron energies can be approximated with a 'scissors'-like operation, by subtracting from the calculated ionization potential of the perfect system the experimental band gaps of 2.7 eV (In 2 O 3 ) [21], (3.6 eV SnO 2 ) [123], and 3.44 eV (ZnO) [124]. One can then introduce the Fermi energy E F as a parameter, relative to the valence band maximum (VBM), of which each defect formation energy is a linear function with slope q, in order to elucidate likely defect properties at different doping conditions.…”

Section: Calculationsmentioning

confidence: 99%

Deep vs shallow nature of oxygen vacancies and consequentn-type carrier concentrations in transparent conducting oxides

Buckeridge

Catlow

Farrow

et al. 2018

Phys. Rev. Materials

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The source of n-type conductivity in undoped transparent conducting oxides has been a topic of debate for several decades. The point defect of most interest in this respect is the oxygen vacancy, but there are many conflicting reports on the shallow versus deep nature of its related electronic states. Here, using a hybrid quantum mechanical/molecular mechanical embedded cluster approach, we have computed formation and ionization energies of oxygen vacancies in three representative transparent conducting oxides: In 2 O 3 , SnO 2 , and ZnO. We find that, in all three systems, oxygen vacancies form well-localized, compact donors. We demonstrate, however, that such compactness does not preclude the possibility of these states being shallow in nature, by considering the energetic balance between the vacancy binding electrons that are in localized orbitals or in effective-mass-like diffuse orbitals. Our results show that, thermodynamically, oxygen vacancies in bulk In 2 O 3 introduce states above the conduction band minimum that contribute significantly to the observed conductivity properties of undoped samples. For ZnO and SnO 2 , the states are deep, and our calculated ionization energies agree well with thermochemical and optical experiments. Our computed equilibrium defect and carrier concentrations, however, demonstrate that these deep states may nevertheless lead to significant intrinsic n-type conductivity under reducing conditions at elevated temperatures. Our study indicates the importance of oxygen vacancies in relation to intrinsic carrier concentrations not only in In 2 O 3 , but also in SnO 2 and ZnO.

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“…12,13 Despite many years of research, several properties of SnO 2 are still being subject of current investigations, for instance, the coexistence of unintentional n-doping and the optical transparency 12,14 as well as the non-stoichiometry. 15 Only recently a value for the fundamental gap of E g ≈ 3.6 eV, as derived from two-photon absorption measurements, 16 was reconciled 17 with the observation that the optical absorption edge occurs about 0.7 eV higher in energy.…”

Section: Introductionmentioning

confidence: 99%

Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2

et al. 2012

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The geometry and energetics of the unreconstructed tin-and oxygen-terminated (100), (010), and (110) surfaces, the tin-terminated (111) surface, and the stoichiometric (001) surface of rutile-SnO 2 are investigated. Total energies and relaxed atomic geometries are calculated within density functional theory using the local density approximation (LDA). We conclude from these results that the (110) and (100) surfaces are most stable. Their termination depends on the experimental situation: while under oxygen-rich preparation conditions the oxygen termination is preferred, reduced surfaces are more likely to occur in the oxygen-poor limit. In addition, electronic band structures and densities of states are calculated using a recently developed approximate quasiparticle approach, the LDA-1 2 method. All but the SnO-terminated (110) surface are found to be insulating and O-or Sn-derived surface states appear in the projected bulk fundamental gap. While the surface barrier heights vary by more than 2 eV with orientation and termination, we find that the energetically favored surfaces tend to give the lower ionization energies.

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Experimental determination of the electronic band structure of SnO2

Cited by 103 publications

References 25 publications

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

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

Deep vs shallow nature of oxygen vacancies and consequentn-type carrier concentrations in transparent conducting oxides

Energetics and approximate quasiparticle electronic structure of low-index surfaces of SnO2

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