Publications related to Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

Accuracy of GW for calculating defect energy levels in solids

The accuracy of GW in the determination of defect energy levels is assessed through calculations on a set of well-characterized point defects in semiconductors: the As antisite in GaAs, the substitutional Mg in GaN, the interstitial C in Si, the Si danglin ...

Amer Physical Soc2017

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

Self-compensation due to point defects in Mg-doped GaN

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

Using hybrid density functional theory, we address point defects susceptible to cause charge compensation upon Mg doping of GaN. We determine the free energy of formation of the nitrogen vacancy and of several Mg-related defects. The entropic contribution ...

Amer Physical Soc2016

Band Alignment Engineering at Cu2O/ZnO Heterointerfaces

Michael Graetzel, Stanley David Tilley

Energy band alignments at heterointerfaces play a crucial role in defining the functionality of semiconductor devices, yet the search for material combinations with suitable band alignments remains a challenge for numerous applications. In this work, we de ...

Amer Chemical Soc2016

Absolute deformation potentials of two-dimensional materials

Alfredo Pasquarello, Julia Anna Wiktor

We present ab initio calculations of uniaxial absolute deformation potentials of the valence and the conduction bands in monolayer MoS2, MoSe2, WS2, WSe2, h-BN, and phosphorene. Calculations are performed using both semilocal and hybrid functionals. The ab ...

Amer Physical Soc2016

Dirac fermions at high-index surfaces of bismuth chalcogenide topological insulator nanostructures

Oleg Yazyev, Naunidh Singh Virk

Binary bismuth chalcogenides Bi2Se3, Bi2Te3, and related materials are currently being extensively investigated as the reference topological insulators (TIs) due to their simple surface-state band dispersion (single Dirac cone) and relatively large bulk ba ...

Nature Publishing Group2016

Charge distribution and Fermi level in bimetallic nanoparticles

Pekka Eero Peljo

Upon metal-metal contact, a transfer of electrons will occur between the metals until the Fermi levels in both phases are equal, resulting in a net charge difference across the metal-metal interface. Here, we have examined this contact electrification in b ...

Royal Society of Chemistry2016

Vacuum ultraviolet excitation luminescence spectroscopy of few-layered MoS2

Andras Kis, Daria Krasnozhon, Wei Cao

We report on vacuum ultraviolet (VUV) excited photoluminescence (PL) spectra emitted from a chemical vapor deposited MoS2 few-layered film. The excitation spectrum was recorded by monitoring intensities of PL spectra at similar to 1.9 eV. A strong wide exc ...

Institute of Physics2016

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Identification of Semiconductor Defects through Constant-Fermi-Level Ab Initio Molecular Dynamics: Application to GaAs

Stable anchoring chemistry for room temperature charge transport through graphite-molecule contacts

Accuracy of GW for calculating defect energy levels in solids

Oxygen defects in amorphous Al2O3: A hybrid functional study

Nature and topology of the low-energy states in ZrTe5

Self-compensation due to point defects in Mg-doped GaN

Band Alignment Engineering at Cu2O/ZnO Heterointerfaces

Absolute deformation potentials of two-dimensional materials

Dirac fermions at high-index surfaces of bismuth chalcogenide topological insulator nanostructures

Charge distribution and Fermi level in bimetallic nanoparticles

Vacuum ultraviolet excitation luminescence spectroscopy of few-layered MoS2

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Chat with Graph Search

Band Alignment Engineering at Cu2O/ZnO Heterointerfaces

Accuracy of GW for calculating defect energy levels in solids

Absolute deformation potentials of two-dimensional materials

Stable anchoring chemistry for room temperature charge transport through graphite-molecule contacts

Dirac fermions at high-index surfaces of bismuth chalcogenide topological insulator nanostructures

Vacuum ultraviolet excitation luminescence spectroscopy of few-layered MoS2

Charge distribution and Fermi level in bimetallic nanoparticles

Oxygen defects in amorphous Al2O3: A hybrid functional study

Self-compensation due to point defects in Mg-doped GaN

Nature and topology of the low-energy states in ZrTe5