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Accuracy of GW for calculating defect energy levels in solids

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Imaging Nonradiative Point Defects Buried in Quantum Wells Using Cathodoluminescence

Nicolas Grandjean, Jean-François Carlin, Raphaël Butté, Duncan Thomas Lindsay Alexander, Wei Liu

Crystallographic point defects (PDs) can dramatically decrease the efficiency of optoelectronic semiconductor devices, many of which are based on quantum well (QW) heterostructures. However, spatially resolving individual nonradiative PDs buried in such QW ...

AMER CHEMICAL SOC2021

Defect Formation Energies of Interstitial C, Si, and Ge Impurities in beta-Ga2O3

Alfredo Pasquarello, Assil Bouzid

Formation energies of C, Si, and Ge defects in beta-Ga2O3 are studied through hybrid functional calculations. The interstitial defects of these elements generally occur at higher energies than their substitutional counterparts, but are more stable at low F ...

WILEY-V C H VERLAG GMBH2019

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Zhendong Guo

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

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We present a procedure for addressing extrinsic defects in amorphous oxides, in which the most stable defect configurations are identified through ab initio molecular dynamics in various charge states and studied through hybrid functional calculations. The ...

2019

Template-assisted grown III-V semiconductor nanowires: A transmission electron microscopy study

Nicolas Bologna

III-V semiconductor nanowires are, due to their unique properties, one of the most promising nanostructures developed in the last decades. However, the realization of commercial devices made of III-V nanowires, such as transistors and solar cells, has not ...

EPFL2019

The thesis describes the computational study of structural, electonic and transport properties of monolayer transition metal dichalcogenides (TMDs) in the stable 2H and the metastable 1T' phases. Several aspects have been covered by the study including the ...

EPFL2017

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

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

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

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