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Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

Publications associées (32)

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Oxygen defects in amorphous Al2O3: A hybrid functional study

Alfredo Pasquarello, Francesco Ambrosio, Zhendong Guo

The electronic properties of the oxygen vacancy and interstitial in amorphous Al2O3 are studied via ab initio molecular dynamics simulations and hybrid functional calculations. Our results indicate that these defects do not occur in amorphous Al2O3, due to ...

American Institute of Physics2016

Nature and topology of the low-energy states in ZrTe5

Marco Grioni, Helmuth Berger, Luca Moreschini, Jens Christian Johannsen

Long known for its peculiar resistivity, showing a thus far unexplained anomalous peak as a function of temperature, ZrTe5 has recently received rising attention in a somewhat different context. While both theoretical and experimental results seem to point ...

Amer Physical Soc2016

Gallium arsenide is currently under scrutiny for replacing silicon in microelectronic devices due to its high carrier mobilities. However, the widespread use of this semiconductor is hampered by the intrinsic difficulty of producing high-quality interfaces ...

EPFL2015

In this topical review, we discuss recent progress in electronic-structure methods for calculating defect energy levels in semiconductors and insulators. We concentrate mainly on two advanced electronic-structure schemes, namely hybrid density functional t ...

Institute of Physics2015

Fermi-level pinning through defects at GaAs/oxide interfaces: A density functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Davide Colleoni

Using density functional calculations, we study a set of candidate defects for Fermi-level pinning at GaAs/oxide interfaces. The set of considered defects comprises both bulklike and interfacial defects, including As antisites, Ga and As dangling bonds, th ...

American Physical Society2015

The goal of this thesis is the combination of the high spatial resolution of scanning tunneling microscopy (STM) with the high temporal resolution of optical spectroscopy, by monitoring the light emitted from the tunnel junction. Two complementary techniqu ...

EPFL2015

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We present an overview of the new family of semiconductors BiTeX (X = I, Br, Cl) from the perspective of angle resolved photoemission spectroscopy. The strong band bending occurring at the surface potentially endows them with a large flexibility, as they a ...

Elsevier2015

Bi2Te3-xSex series studied by resistivity and thermopower

László Forró, Ana Akrap

We study the detailed temperature and composition dependence of the resistivity, rho(T), and thermopower, S(T), for a series of layered bismuth chalcogenides Bi2Te3-xSex, and report the stoichiometry dependence of the optical band gap. In the resistivity o ...

Epl Association, European Physical Society2014

Defect energy levels of the As-As dimer at InGaAs/oxide interfaces: A first principles study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

Charge transition levels of the As-As dimer defect at the InGaAs/Al2O3 interface are determined through density-functional calculations. At variance with the GaAs/Al2O3 interface where this defect gives rise to states within the band gap, its defect levels ...

Elsevier2013

Accurate determination of charge transition levels of the As-As dimer defect at GaAs/oxide interfaces through hybrid functionals

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

The energy levels of the As-As dimer defect at GaAs/oxide interfaces are accurately determined within a hybrid functional scheme and aligned with respect to the GaAs band gap. An As-As dimer is constructed at a model interface between GaAs and kappa-Al2O3, ...

American Institute of Physics2013