Publication

Accuracy of GW for calculating defect energy levels in solids

Related publications (31)

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

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 ...

American Physical Society (APS)2017

Enhancing the optoelectronic properties of amorphous zinc tin oxide by subgap defect passivation: A theoretical and experimental demonstration

Christophe Ballif, Aïcha Hessler-Wyser, Quentin Thomas Jeangros, Martial Duchamp, Jakub Holovsky, Monica Morales Masis, Federica Landucci, Oscar Esteban Rucavado Leandro

The link between sub-bandgap states and optoelectronic properties is investigated for amorphous zinc tin oxide (a-ZTO) thin films deposited by RF sputtering. a-ZTO samples were annealed up to 500 °C in oxidizing, neutral, and reducing atmospheres before ch ...

American Physical Society2017

Solution-processed two-dimensional transition metal dichalcogenides for solar energy conversion

Xiaoyun Yu

The layered semiconducting transition metal dichalcogenides (TMDs), such as MoS2, WS2, MoSe2, and WSe2, are promising light absorbers for solar energy conversion applications due to their superior optoelectronic properties and chemical stability, however s ...

EPFL2017

Nature of electron trap states under inversion at In0.53Ga0.47As/Al2O3 interfaces

Alfredo Pasquarello, Davide Colleoni

In and Ga impurities substitutional to Al in the oxide layer resulting from diffusion out of the substrate are identified as candidates for electron traps under inversion at In0.53Ga0.47As/Al2O3 interfaces. Through density-functional calculations, these de ...

American Institute of Physics2017

Oxygen defects in GaAs: A hybrid functional study

Alfredo Pasquarello, Davide Colleoni

Using hybrid density functional calculations, we address the structural properties, formation energies, and charge transition levels of a variety of oxygen defects in GaAs. The set of considered defects comprises the bridging O atom in a As-O-Ga configurat ...

Amer Physical Soc2016

Localized electronic states at grain boundaries on the surface of graphene and graphite

Oleg Yazyev, Gabriel Albert Autes

Recent advances in large-scale synthesis of graphene and other 2D materials have underscored the importance of local defects such as dislocations and grain boundaries (GBs), and especially their tendency to alter the electronic properties of the material. ...

Iop Publishing Ltd2016

On-Surface Assembly and Reactions of Organic Molecules in Ultra-High Vacuum

Claudius Morchutt

This thesis comprises the study of two types of 2D materials, those stabilized by non-covalent and those by covalent interactions. They are synthesized and studied on well-defined metallic surfaces in ultra-high vacuum (UHV). The self-assembly of terephtha ...

EPFL2016

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

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

Alfredo Pasquarello, Davide Colleoni, Giacomo Francesco Leonardo Miceli

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

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

Alfredo Pasquarello, Davide Colleoni, Giacomo Francesco Leonardo Miceli

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

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