References of "Physical Review Materials"
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See detailElectronic defects in Cu(In,Ga)Se2: Towards a comprehensive model
Spindler, Conrad UL; Babbe, Finn UL; Wolter, Max UL et al

in Physical Review Materials (2019), 3

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See detailEffect of grain-boundary diffusion process on the geometry of the grain microstructure of Nd−Fe−B nanocrystalline magnets
Titov, Ivan UL; Barbieri, Massimiliano; Bender, Philipp Florian UL et al

in Physical Review Materials (2019), 3(084410),

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See detailChallenge in Cu-rich CuInSe2 thin film solar cells: Defect caused by etching
Elanzeery, Hossam UL; Melchiorre, Michele UL; Sood, Mohit UL et al

in Physical Review Materials (2019), 3

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See detailVariable chemical decoration of extended defects in Cu-poor Cu2ZnSnSe4 thin films
Schwarz, Torsten; Redinger, Alex UL; Siebentritt, Susanne UL et al

in Physical Review Materials (2019), 3

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See detailTheoretical study of scattering in graphene ribbons in the presence of structural and atomistic edge roughness
Moors, Kristof UL; Contino, Antonino; Van de Put, Maarten L. et al

in Physical Review Materials (2019), 3(2), 024001

We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide ... [more ▼]

We investigate the diffusive electron-transport properties of charge-doped graphene ribbons and nanoribbons with imperfect edges. We consider different regimes of edge scattering, ranging from wide graphene ribbons with (partially) diffusive edge scattering to ribbons with large width variations and nanoribbons with atomistic edge roughness. For the latter, we introduce an approach based on pseudopotentials, allowing for an atomistic treatment of the band structure and the scattering potential, on the self-consistent solution of the Boltzmann transport equation within the relaxation-time approximation and taking into account the edge-roughness properties and statistics. The resulting resistivity depends strongly on the ribbon orientation, with zigzag (armchair) ribbons showing the smallest (largest) resistivity and intermediate ribbon orientations exhibiting intermediate resistivity values. The results also show clear resistivity peaks, corresponding to peaks in the density of states due to the confinement-induced subband quantization, except for armchair-edge ribbons that show a very strong width dependence because of their claromatic behavior. Furthermore, we identify a strong interplay between the relative position of the two valleys of graphene along the transport direction, the correlation profile of the atomistic edge roughness, and the chiral valley modes, leading to a peculiar strongly suppressed resistivity regime, most pronounced for the zigzag orientation. [less ▲]

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See detailSearching for materials with high refractive index and wide band gap: A first-principles high-throughput study
Naccarato, Francesco; Ricci, Francesco; Suntivich, Jin et al

in PHYSICAL REVIEW MATERIALS (2019), 3(4), 044602-12

Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse ... [more ▼]

Materials combining both a high refractive index and a wide band gap are of great interest for optoelectronic and sensor applications. However, these two properties are typically described by an inverse correlation with high refractive index appearing in small gap materials and vice versa. Here, we conduct a first-principles high-throughput study on more than 4000 semiconductors (with a special focus on oxides). Our data confirm the general inverse trend between refractive index and band gap but interesting outliers are also identified. The data are then analyzed through a simple model involving two main descriptors: the average optical gap and the effective frequency. The former can be determined directly from the electronic structure of the compounds, but the latter cannot. This calls for further analysis in order to obtain a predictive model. Nonetheless, it turns out that the negative effect of a large band gap on the refractive index can be counterbalanced in two ways: (i) by limiting the difference between the direct band gap and the average optical gap which can be realized by a narrow distribution in energy of the optical transitions and (ii) by increasing the effective frequency which can be achieved through either a high number of transitions from the top of the valence band to the bottom of the conduction band or a high average probability for these transitions. Focusing on oxides, we use our data to investigate how the chemistry influences this inverse relationship and rationalize why certain classes of materials would perform better. Our findings can be used to search for new compounds in many optical applications both in the linear and nonlinear regime (waveguides, optical modulators, laser, frequency converter, etc.). [less ▲]

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See detailResistivity scaling model for metals with conduction band anisotropy
De Clercq, Miguel; Moors, Kristof UL; Sankaran, Kiroubanand et al

in Physical Review Materials (2018), 2(3), 033801

It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio ... [more ▼]

It is generally understood that the resistivity of metal thin films scales with film thickness mainly due to grain boundary and boundary surface scattering. Recently, several experiments and ab initio simulations have demonstrated the impact of crystal orientation on resistivity scaling. The crystal orientation cannot be captured by the commonly used resistivity scaling models and a qualitative understanding of its impact is currently lacking. In this work, we derive a resistivity scaling model that captures grain boundary and boundary surface scattering as well as the anisotropy of the band structure. The model is applied to Cu and Ru thin films, whose conduction bands are (quasi-) isotropic and anisotropic, respectively. After calibrating the anisotropy with ab initio simulations, the resistivity scaling models are compared to experimental resistivity data and a renormalization of the fitted grain boundary reflection coefficient can be identified for textured Ru. [less ▲]

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See detailElectronic charge rearrangement at metal/organic interfaces induced by weak van der Waals interactions
Ferri, Nicola; Ambrosetti, Alberto; Tkatchenko, Alexandre UL

in Physical Review Materials (2017), 1(1), 026003

Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions ... [more ▼]

Electronic charge rearrangements at interfaces between organic molecules and solid surfaces play a key role in a wide range of applications in catalysis, light-emitting diodes, single-molecule junctions, molecular sensors and switches, and photovoltaics. It is common to utilize electrostatics and Pauli pushback to control the interface electronic properties, while the ubiquitous van der Waals (vdW) interactions are often considered to have a negligible direct contribution (beyond the obvious structural relaxation). Here, we apply a fully self-consistent Tkatchenko-Scheffler vdW density functional to demonstrate that the weak vdW interactions can induce sizable charge rearrangements at hybrid metal/organic systems (HMOS). The complex vdW correlation potential smears out the interfacial electronic density, thereby reducing the charge transfer in HMOS, changes the interface work functions by up to 0.2 eV, and increases the interface dipole moment by up to 0.3 Debye. Our results suggest that vdW interactions should be considered as an additional control parameter in the design of hybrid interfaces with the desired electronic properties. [less ▲]

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See detailControl of surface potential at polar domain walls in a nonpolar oxide
Nataf, G. F.; Guennou, Mael UL; Kreisel, Jens UL et al

in PHYSICAL REVIEW MATERIALS (2017), 1(7),

Ferroic domain walls could play an important role in microelectronics given their nanometric size and often distinct functional properties. Until now, devices and device concepts were mostly based on ... [more ▼]

Ferroic domain walls could play an important role in microelectronics given their nanometric size and often distinct functional properties. Until now, devices and device concepts were mostly based on mobile domain walls in ferromagnetic and ferroelectric materials. A less explored path is to make use of polar domain walls in nonpolar ferroelastic materials. Indeed, while the polar character of ferroelastic domain walls has been demonstrated, polarization control has been elusive. Here, we report evidence for the electrostatic signature of the domain-wall polarization in nonpolar calcium titanate (CaTiO3). Macroscopic mechanical resonances excited by an ac electric field are observed as a signature of a piezoelectric response caused by polar walls. On the microscopic scale, the polarization in domain walls modifies the local surface potential of the sample. Through imaging of surface potential variations, we show that the potential at the domain wall can be controlled by electron injection. This could enable devices based on nondestructive information readout of surface potential. [less ▲]

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See detailMagnetic small-angle neutron scattering on bulk metallic glasses: A feasibility study for imaging displacement fields
Mettus, Denis UL; Deckarm, Michael; Leibner, Andreas et al

in Physical Review Materials (2017), 1

Detailed reference viewed: 108 (3 UL)