Dynamics of ferroelectric 180 degrees domain walls at engineered pinning centers

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A central paradigm of self-assembly is to create ordered structures starting from molecular monomers that spontaneously recognize and interact with each other via noncovalent interactions. In recent years, great efforts have been directed toward perfecting ...

MCB11H12 (M: Li, Na) dodecahydro-monocarba-closo-dodecaborate salt compounds are known to have stellar superionic Li+ and Na+ conductivities in their high-temperature disordered phases, making them potentially appealing electrolytes in all-solid-state batt ...

InxGa1-xN is a promising material for flexible and efficient water-splitting photoelectrodes since the bandgap is tunable by modifying the indium content. We investigate the potential of an InxGa1-xN/Si tandem used as a water-splitting photoelectrode. We p ...

Atomic-scale disorder in two-dimensional transition metal dichalcogenides is often accompanied by local magnetic moments, which can conceivably induce long-range magnetic ordering into intrinsically non-magnetic materials. Here, we demonstrate the signatur ...

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 ...

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We describe a nonempirical procedure for achieving accurate band gaps of extended systems through the insertion of suitably defined potential probes. By enforcing Koopmans' condition on the resulting localized electronic states, we determine the optimal fr ...

Synergistic effects at metal/metal oxide interfaces often give rise to highly active and selective catalytic motifs. So far, such interactions have been rarely explored to enhance the selectivity in the electrochemical CO2 reduction reaction (CO2RR). Herei ...

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 ...

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 ...

Oxygen octahedra tilting is a common structural phenomenon in perovskites and has been subject of intensive studies, particularly in rhombohedral Pb(Zr,Ti)O3 (PZT). Early reports suggest that the tilted octahedra may strongly affect the domain switching be ...

Dynamics of ferroelectric 180 degrees domain walls at engineered pinning centers

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Identifying and Tracking Defects in Dynamic Supramolecular Polymers

Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB11H12

Theoretical maximum photogeneration efficiency and performance characterization of InxGa1-xN/Si tandem water-splitting photoelectrodes

Probing magnetism in atomically thin semiconducting PtSe2

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

Ultrafast carrier dynamics in III-nitride nanostructures and LED quantum efficiency

Adjustable potential probes for band-gap predictions of extended systems through nonempirical hybrid functionals

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Extrinsic Defects in Amorphous Oxides: Hydrogen, Carbon, and Nitrogen Impurities in Alumina

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

Role of charged defects on the electrical and electromechanical properties of rhombohedral Pb(Zr,Ti)O3 with oxygen octahedra tilts