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Person# Hannu-Pekka Komsa

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Related publications (11)

Related research domains (6)

Hybrid functional

Hybrid functionals are a class of approximations to the exchange–correlation energy functional in density functional theory (DFT) that incorporate a portion of exact exchange from Hartree–Fock theory with the rest of the exchange–correlation energy from other sources (ab initio or empirical). The exact exchange energy functional is expressed in terms of the Kohn–Sham orbitals rather than the density, so is termed an implicit density functional. One of the most commonly used versions is B3LYP, which stands for "Becke, 3-parameter, Lee–Yang–Parr".

Density functional theory

Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.

Band gap

In solid-state physics and solid-state chemistry, a band gap, also called a bandgap or energy gap, is an energy range in a solid where no electronic states exist. In graphs of the electronic band structure of solids, the band gap refers to the energy difference (often expressed in electronvolts) between the top of the valence band and the bottom of the conduction band in insulators and semiconductors. It is the energy required to promote an electron from the valence band to the conduction band.

Alfredo Pasquarello, Peter Broqvist, Jan Felix Binder, Hannu-Pekka Komsa

The Ge core-level shift across the Ge/GeO2 interface is determined within semilocal and hybrid density functional schemes. We first assess the accuracy achieved within these theoretical frameworks by comparing calculated and measured core-level shifts for a set of Ge-based molecules. The comparison with experimental data results in rms deviations of 0.19 and 0.09 eV for core-level shifts calculated with semilocal and hybrid density functionals, respectively. We also compare calculated core-level shifts at the Ge(001)-c(4 x 2) surface with high-resolution x-ray photoemission spectra finding similar agreement. We then turn to the Ge/GeO2 interface, which we describe with atomistic superlattice models showing alternating layers of Ge and GeO2. The adopted models include a substoichiometric transition region in which all Ge atoms are fourfold coordinated and all O atoms are twofold coordinated, as inferred for Si/SiO2 interfaces. Since the calculation of core-level shifts involves charged systems subject to finite-size effects, we use two different methods to ascertain the core-level shift Delta E-XPS between the oxidation state Ge-0 and Ge+4 across the interface. In the first method, core-hole relaxations are first evaluated in bulk models of the interface components and then complemented by the initial-state shift calculated across the interface, while the second method consists of direct interface calculations corrected through classical electrostatics. Using the more accurate hybrid functional scheme, we obtain a shift Delta E-XPS of 2.7 +/- 0.1 eV. This value is significantly lower than experimental data, which typically fall around 3.3 eV or higher, but the underestimation is consistent with that found for the valence band offset of the same model. This leads to the conclusion that the adopted model structures yield an incorrect description of the interface dipole and emphasizes that Ge/GeO2 interfaces possess different structural properties than their silicon counterparts.

2012Andras Kis, Oleg Yazyev, Hannu-Pekka Komsa, Ming-Wei Chen, Artem Pulkin

We study the atomic scale microstructure of non-stoichiometric two-dimensional(2D) transition metal dichalcogenide MoSe2-x, by employing aberration-corrected high-resolution transmission electron microscopy. We show that a Se-deficit in single layers of MoSe2 grown by molecular beam epitaxy gives rise to a dense network of mirror-twin-boundaries (MTBs) decorating the 2D-grains. With the use of density functional theory calculations, we further demonstrate that MTBs are thermodynamically stable structures in Se-deficient sheets. These line defects host spatially localized states with energies close to the valence band minimum, thus giving rise to enhanced conductance along straight MTBs. However, electronic transport calculations show that-the transmission of hole charge carriers across MTBs is strongly suppressed due to band bending effects. We further observe formation of MTBs during in situ removal of Se atoms by the electron beam of the microscope, thus confirming that MTBs appear due-to Se-deficit, and not coalescence of individual grains during growth. At a very high local Se-deficit, the 2D sheet becomes unstable and transforms to a nanowire. Our results on Se-deficient MoSe2 suggest routes toward engineering the properties of 2D transition Metal dichalcogenides by deviations from the stoichiometric composition.

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A finite-size supercell correction scheme is introduced for the formation energy of charged defects at surfaces and interfaces. The scheme combines classical electrostatics with the dielectric profile and the electrostatic potential extracted from the electronic-structure calculation. Spurious electrostatic interactions are removed while retaining the dielectric and quantum-mechanical features of the system of interest, which may have no interface (bulk), a single interface or surface, or two interfaces. A pertinent extrapolation scheme validates the proposed corrections. Applications to the charged Cl vacancy at the surface of NaCl and to the dangling bond at the Si(100) surface show that the corrected formation energies are largely independent of the supercell dimensions and of the size of the vacuum region. DOI: 10.1103/PhysRevLett.110.095505