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

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

Alfredo Pasquarello, Assil Bouzid

We show that constant-Fermi-level ab initio molecular dynamics can be used as a computer-based tool to reveal and control relevant defects in semiconductor materials. In this scheme, the Fermi level can be set at any position within the band gap during the ...

Amer Physical Soc2017

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We performed density functional calculations aimed at identifying the atomistic and electronic structure origin of the valence and conduction band, and band gap tunability of halide perovskites ABX(3) upon variations of the monovalent and bivalent cations ...

2016

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

Origin of Fermi-level pinning at GaAs/oxide interfaces through the hybrid functional study of defects

Davide Colleoni

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

First-principles determination of defect energy levels through hybrid density functionals and GW

Alfredo Pasquarello, Wei Chen

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

The structural and electronic properties of Ga-As suboxide representative of the transition region at the GaAs/oxide interface are studied through density functional calculations. Two amorphous models generated by quenches from the melt are taken under con ...

American Institute of Physics2015

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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

Electronic properties of transition-metal dichalcogenides

Andras Kis

Graphene is not the only prominent example of two-dimensional (2D) materials. Due to their interesting combination of high mechanical strength and optical transparency, direct bandgap and atomic scale thickness transition-metal dichalcogenides (TMDCs) are ...

Cambridge Univ Press2015

Arsenic related defect states resonant with the semiconductor conduction band at the In0.53Ga0.47As/oxide interface: A density functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Davide Colleoni

An arsenic related defect at the In0.53Ga0.47As/oxide interface is studied through density functional theory. This defect corresponds to an As-As timer which transforms into two doubly occupied As dangling bonds upon capture of two electrons. The defect ch ...

Elsevier2015

Band alignment and chemical bonding at the GaAs/Al2O3 interface: A hybrid functional study

Alfredo Pasquarello, Giacomo Francesco Leonardo Miceli, Davide Colleoni

The band alignment at the interface between GaAs and amorphous Al2O3 is studied through the use of hybrid functionals. For the oxide component, a disordered model is generated through density-functional molecular dynamics. The achieved structure shows good ...

American Institute of Physics2015