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Absolute deformation potentials of two-dimensional materials

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Light Generation and Harvesting in a van der Waals Heterostructure

Aleksandra Radenovic, Andras Kis, Esther Alarcon Llado, Oriol López Sánchez, Volodymyr Koman

Two-dimensional (2D) materials are a new type of materials under intense study because of their interesting physical properties and wide range of potential applications from nanoelectronics to sensing and photonics. Monolayers of semiconducting transition ...

Amer Chemical Soc2014

Defect levels at GaAs/Al2O3 interfaces: As-As dimer vs. Ga dangling bond

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli

Charge transition levels of the As-As dimer and the Ga dangling bond at GaAs/Al2O3 interfaces are determined through density-functional calculations. The same parent interface model structure is used as a starting point for creating both defects providing ...

Elsevier2014

Electron and Hole Mobilities in Single-Layer WSe2

Andras Kis, Adrien Victor Allain

Single-layer transition metal dichalcogenide WSe2 has recently attracted a lot of attention because it is a 2D semiconductor with a direct band gap. Due to low doping levels, it is intrinsic and shows ambipolar transport. This opens up the possibility to r ...

Amer Chemical Soc2014

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We report on the fabrication of field-effect transistors based on single layers and bilayers of the semiconductor WS2 and the investigation of their electronic transport properties. We find that the doping level strongly depends on the device environment a ...

Amer Chemical Soc2014

We study the effect of starting point and self-consistency within GW on the band-edge positions of semiconductors and insulators. Compared to calculations based on a semilocal starting point, the use of a hybrid-functional starting point shows a larger qua ...

American Physical Society2014

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

Peculiarities in the pressure dependence of photoluminescence in InAlN

Nicolas Grandjean, Jean-François Carlin

Studies of ambient-pressure and high-pressure behavior of photoluminescence (PL) for series of InxAl1-xN layers are presented. The measured evolution of PL energy (E-PL) with x is characterized by a clear decrease of E-PL and exhibits a strong bowing. This ...

Wiley-V C H Verlag Gmbh2013

We calculate band-to-band radiative transition rate spectra in pure Ge as functions of applied tensile strain, heavy doping, charge injection density, and temperature. Direct and indirect phonon-assisted transitions are considered. Deformation potential th ...

Amer Physical Soc2013

Intrinsic defects in GaAs and In GaAs through hybrid functional calculations

Alfredo Pasquarello, Hannu-Pekka Komsa

Vacancies, antisites, and dangling bonds in GaAs and In0.5Ga0.5As are studied through hybrid density functionals. The As antisite is found to have a low formation energy in As-rich conditions and defect levels at mid-gap in correspondence of experimental d ...

2012

Dominant phonon wave vectors and strain-induced splitting of the 2D Raman mode of graphene

Nicola Marzari

The dominant phonon wave vectors q* probed by the 2D Raman mode of pristine and uniaxially strained graphene are determined via a combination of ab initio calculations and a full two-dimensional integration of the transition matrix. We show that q* are hig ...

2012