Calculation of the work function with a local basis set

Doll, K.

doi:10.1016/j.susc.2006.10.025

Cited by 18 publications

(22 citation statements)

References 26 publications

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“…Work function (for semiconductor it is also termed as ionization potential) is a characteristic property for any solid surface whose valence band is either partially filled (as in case of a metal) or completely filled (as in case of semiconductor). Although first principles calculation of work functions of Ag 23 and Si 24 have already been reported, we have estimated here the work functions of different orientations of Ag and Si(111) in order to benchmark the accuracy of our DFT approach. Subsequently, these values have been used to estimate the zeroth order p‐type SBH ( Φ 0 ).…”

Section: Resultsmentioning

confidence: 99%

First principles electronic structure of coincidence site epitaxial Ag/Si(111) interface

Wasey

Batabyal

Mahato

et al. 2012

Physica Status Solidi (b)

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Ag/Si(111) heterojunction having $25% lattice mismatch can be formed by placing four surface unit cells of Ag(111) on three surface unit cells of Si(111), thereby reducing the effective strain in the Ag film to $0.3% in this coincidence site epitaxial growth. We have carried out first-principles investigation of such Ag/Si(111) interface to establish the interplay between the structural and electronic properties. While the Ag overlayer affects the reconstruction of the Si(111) surface, we find that the geometrical relaxation of the Ag atoms is influenced by the subsurface Si-layer and the concomitant lattice mismatch. The electronic density of states show some oscillations near the Fermi energy, which have been compared with the scanning tunnelling spectroscopic (STS) experimental data. The signature of metal-induced gap states (MIGS) for this metalsemiconductor heterojunction has been established from the evolution of localized gap states in the layer projected density of states. Our DFT estimated work function values for Ag(100), (110) and (111) have an excellent agreement with the available experimental results. Also, the p-type Schottky barrier height (SBH) of this rectifying Ag/Si contact has been calculated from the Kohn-Sham estimates of E F À E v modified by the interface induced dipole.

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Section: Resultsmentioning

confidence: 99%

First principles electronic structure of coincidence site epitaxial Ag/Si(111) interface

Wasey

Batabyal

Mahato

et al. 2012

Physica Status Solidi (b)

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“…29. Conventionally, the calculation of work functions of different materials had been done by using codes with plane wave basis functions such as Vienna Ab-initio Simulation Package due to their straightforward output for electrostatic potential in all regions while the calculations with local basis sets have dependence on the atomic basis functions 41 and demand correct definition of potential in vacuum region. However, the latter can be useful for a more clear insight on intermediate macroscopic physical quantities involved in calculations, such as work function and charge density, assisting the interpretation of experimental results and bridging the phenomenological and fundamental descriptions of physical processes.…”

Section: Methodsmentioning

confidence: 99%

“…Comparison of the work function values of Cu (100) surface (U, [eV]), calculated in the current work with SIESTA using GGA exchange and correlation term, LDA from Ref 41. and experimental data 46.…”

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confidence: 99%

Local changes of work function near rough features on Cu surfaces operated under high external electric field

Djurabekova¹,

Ruzibaev²,

Holmström³

et al. 2013

Journal of Applied Physics

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Metal surfaces operated under high electric fields produce sparks even if they are held in ultra high vacuum. In spite of extensive research on the topic of vacuum arcs, the mystery of vacuum arc origin still remains unresolved. The indications that the sparking rates depend on the material motivate the research on surface response to extremely high external electric fields. In this work by means of density-functional theory calculations we analyze the redistribution of electron density on {100} Cu surfaces due to self-adatoms and in presence of high electric fields from −1 V/nm up to −2 V/nm (−1 to −2 GV/m, respectively). We also calculate the partial charge induced by the external field on a single adatom and a cluster of two adatoms in order to obtain reliable information on charge redistribution on surface atoms, which can serve as a benchmarking quantity for the assessment of the electric field effects on metal surfaces by means of molecular dynamics simulations. Furthermore, we investigate the modifications of work function around rough surface features, such as step edges and self-adatoms.

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“…Our results gave us estimated BSSE correction values in the range of -0.04 and -0.01 eV for all energy differences results reported in this work. We have also employed 'ghost' functions at the surface for a better description of the NEA (NEA*), as it has been reported in previous works [38,39]. Both calculated values will be reported.…”

Section: Computational Detailsmentioning

confidence: 99%

Surface properties of hydrogenated diamond in the presence of adsorbates: A hybrid functional DFT study

Rivero

Shelton

Meunier

2016

Carbon

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We use an ab initio B3LYP approximation to perform a quantitative analysis of the electronic and structural properties of hydrogen terminated (100), (110), and (111) diamond surfaces. We also study the charge transfer produced by the adsorption of a number of molecular species, including NO2, NO, and O3. Our results shed light on the understanding of hydrogenated diamond surface conductivity and demonstrate that combination of surface termination and molecular species is key to control the hole doping on diamond. This study, which does not rely on any empirical parameters, also provides guidelines for the choice of adsorbate molecules that yield desired hole injection to the hydrogenated diamond surfaces.

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Calculation of the work function with a local basis set

Cited by 18 publications

References 26 publications

First principles electronic structure of coincidence site epitaxial Ag/Si(111) interface

First principles electronic structure of coincidence site epitaxial Ag/Si(111) interface

Local changes of work function near rough features on Cu surfaces operated under high external electric field

Surface properties of hydrogenated diamond in the presence of adsorbates: A hybrid functional DFT study

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