Band engineering at interfaces: theory and numerical experiments

Peressi, Maria; Binggeli, N.; Baldereschi, A.

doi:10.1088/0022-3727/31/11/002

Cited by 272 publications

(245 citation statements)

References 105 publications

(246 reference statements)

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“…Density functional calculations of band offsets describe the electronic and atomic arrangements at the interface in a self-consistent way. [15][16][17][18][19] However, the most common approximations to the exchange-correlation energy, i.e., the generalized-gradient approximation and the local density approximation, lead to significant underestimations of band gaps, thereby impairing the reliability of calculated band offsets and defect levels. Previous theoretical work shows that band-offset errors for semiconductor-oxide interfaces can reach several eV.…”

Section: Introductionmentioning

confidence: 99%

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

Broqvist

Alkauskas

Godet

et al. 2009

Journal of Applied Physics

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We introduce a scheme for the calculation of band offsets and defect energy levels at semiconductor-oxide interfaces. Our scheme is based on the use of realistic atomistic models of the interface structure and of hybrid functionals for the evaluation of the electronic structure. This scheme is herein applied to the technologically relevant Si-SiO 2 -HfO 2 stack. Calculated band offsets show a very good agreement with experimental values. In particular, we focus on the energy levels of the oxygen vacancy defect and the interstitial hydrogen impurity. The defect levels are aligned with respect to the interface band structure and determined for varying location in the dielectric stack. The most stable charge states are identified as the Fermi level sweeps through the silicon band gap.

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Section: Introductionmentioning

confidence: 99%

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

Broqvist

Alkauskas

Godet

et al. 2009

Journal of Applied Physics

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“…Although the band alignment deduced from interface supercell model can reveal accurate values for the band offsets 35 , here the surface model using the vacuum level as a common energy reference is selected. This choice can obtain the relative values between band edges of rutile and anatase and effectively reduce inaccuracy of the offsets 36 .…”

Section: Figmentioning

confidence: 99%

Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO₂

Zhang

Yang

Dong

2015

Phys. Chem. Chem. Phys.

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Titanium dioxide materials have been studied intensively and extensively due to photocatalytic applications. A long-standing open question is the energy band alignment of rutile and anatase TiO2 phases, which can affect the photocatalytic process in the composite system. There are basically two contradictory viewpoints about the alignment of these two TiO2 phases supported by respective experiments: 1) straddling type and 2) staggered type. In this work, our DFT plus U calculations find that the perfect rutile (110) and anatase (101) surfaces have the straddling type band alignment, whereas the surfaces with defects can turn the band alignment into the staggered type. The electric dipoles induced by defects are responsible for the reversal of band alignment. Thus the defects introduced during preparations and post-treatment processes of materials are probably the answer to above open question regarding the band alignment, which can be considered in real practice to tune the photocatalytic activity of materials.* Email: sdong@seu.edu.cn 2

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“…Schottky barrier heights can be evaluated from first principles using a macroscopic average method combined with the supercell approach. 22 Two necessary conditions are: 1) the supercell contains two equivalent interfaces, which eliminates any electric fields that might be present due to unbalanced charges, and 2) the supercell is sufficiently large so the bulk charge and potential properties are recovered in the most bulk-like layers of the supercell. In such a way an isolated interface is accurately modeled using a supercell.…”

Section: A Structurementioning

confidence: 99%

Influence of interface structure on electronic properties and Schottky barriers inFe∕GaAsmagnetic junctions

Demchenko

Liu

2006

Phys. Rev. B

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The electronic and magnetic properties of Fe/GaAs(001) magnetic junctions are investigated using first-principles density-functional calculations. Abrupt and intermixed interfaces are considered, and the dependence of charge transfer, magnetization profiles, Schottky barrier heights, and spin polarization of densities of states on interface structure is studied. With As-termination, an abrupt interface with Fe is favored, while Ga-terminated GaAs favors the formation of an intermixed layer with Fe. The Schottky barrier heights are particularly sensitive to the abruptness of the interface. A significant density of states in the semiconducting gap arises from metal interface states. These spin-dependent interface states lead to a significant minority spin polarization of the density of states at the Fermi level that persists well into the semiconductor, providing a channel for the tunneling of minority spins through the Schottky barrier. These interface-induced gap states and their dependence on atomic structure at the interface are discussed in connection with potential spin-injection applications.

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Band engineering at interfaces: theory and numerical experiments

Cited by 272 publications

References 105 publications

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO₂

Influence of interface structure on electronic properties and Schottky barriers inFe∕GaAsmagnetic junctions

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Band engineering at interfaces: theory and numerical experiments

Cited by 272 publications

References 105 publications

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

First principles investigation of defect energy levels at semiconductor-oxide interfaces: Oxygen vacancies and hydrogen interstitials in the Si–SiO2–HfO2 stack

Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO2

Influence of interface structure on electronic properties and Schottky barriers inFe∕GaAsmagnetic junctions

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Electric-dipole effect of defects on the energy band alignment of rutile and anatase TiO₂