Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)

Hedström, Magnus; Schindlmayr, Arno; Schwarz, Günther; Scheffler, Matthias

doi:10.1103/physrevlett.97.226401

Cited by 63 publications

(53 citation statements)

References 32 publications

(53 reference statements)

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“…Therefore, it is ineluctable to address the band-gap problem going beyond semilocal approximations to density functional theory. Many-body perturbation theory in the GW approximation is the method of choice for calculating band offsets 21,22 and defect levels 23,24 but remains computationally demanding and therefore limited to small-sized systems. For instance, the study of realistic semiconductor-oxide interfaces in which the oxide is noncrystalline 5,8,9 is severely hindered.…”

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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show abstract

“…Although the 0 0 G W approximation is currently the state of the art approach to calculate defect levels for solids from first principles it has so far only been applied in a few cases [123][124][125][126][127][128]. Ideally the GW calculations would encompass the determination of the defect structure, too, but so far GW total energy calculations, that would be required for this task, are still in their infancy.…”

Section: Discussionmentioning

confidence: 99%

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Rinke¹,

Qteish

Neugebauer

et al. 2008

Physica Status Solidi (b)

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1 Introduction Density functional theory (DFT) has contributed significantly to our present understanding of a wide range of materials and their properties. As quantummechanical theory of the density and the total energy, it provides an atomistic description from first principles and is, in the local-density or generalized gradient approximation (LDA and GGA), applicable to polyatomic systems containing up to several thousand atoms. However, a combination of three factors limits the applicability of LDA and GGA to a range of important materials and interesting phenomena. They are approximate (jellium-based) exchange-correlation functionals, which suffer from incomplete cancellation of artificial self-interaction and lack the discontinuity of the exchange-correlation potential with respect to the number of electrons. As a consequence the Kohn-Sham (KS) single-particle eigenvalue band gap for semiconductors and insulators underestimates the quasiparticle band gap as measured by the difference of ionisation energy (via photoemission spectroscopy (PES)) and electron affinity (via inverse PES (IPES)). This reduces the predictive power for materials whose band gap is not know from experiment and poses a problem for calculations

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“…We assumed a charge of q =+1e for the P ͓As͔ vacancies on p-doped InP͑110͒ ͓GaAs͑110͔͒ surfaces in accordance with the experimental charge determination 36 and the theoretically calculated charge. 44,45 At first view both curves provide an equally good fit to the data. Thus a distinction between both screening mechanism is not possible purely on the fit quality.…”

Section: Analysis Of the Experimental Interaction Energymentioning

confidence: 90%

Three- to two-dimensional transition in electrostatic screening of point charges at semiconductor surfaces studied by scanning tunneling microscopy

2009

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The electrostatic screening of localized electric charges on semiconductor surfaces is investigated quantitatively by statistically analyzing the spatial distribution of thermally formed positively charged anion surface vacancies on GaAs and InP͑110͒ surfaces. Two screening regimes are found: at low vacancy concentrations the vacancy charges are found to be three-dimensionally screened by bulk charge carriers. The corresponding screening length, which increases strongly with decreasing carrier concentration, is best described by the classical bulk screening length evaluated with a surface dielectric constant. With increasing vacancy concentration at given bulk carrier concentration, a three-to two-dimensional screening transition occurs. At high vacancy concentrations, the screening is found to be governed by charge carriers located in a two-dimensional surface vacancy defect band, which is partially filled due to the vacancy-induced surface band bending.

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Quasiparticle Corrections to the Electronic Properties of Anion Vacancies at GaAs(110) and InP(110)

Cited by 63 publications

References 32 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

Exciting prospects for solids: Exact‐exchange based functionals meet quasiparticle energy calculations

Three- to two-dimensional transition in electrostatic screening of point charges at semiconductor surfaces studied by scanning tunneling microscopy

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