2020 New's Items

Thermodynamic Investigation of Increased Luminescence in Indium Phosphide Quantum Dots by Treatment with Metal Halide Salts

Jason J. Calvin
Joseph K. Swabeck
Adam B. Sedlak
Yongwook Kim
Eunjoo Jang
A. Paul Alivisatos
2020

Increasing the quantum yields of InP quantum dots is important for their applications, particularly for use in consumer displays. While several methods exist to improve quantum yield, the addition of inorganic metal halide salts has proven promising. To further investigate this phenomenon, InP quantum dots dispersed in tetrahydrofuran were titrated with ZnCl2, ZnBr2, and InCl3. The optical properties were observed, and the reactions were studied by using quantitative 1H NMR and...

Tracking the Effects of Ligands on Oxidative Etching of Gold Nanorods in Graphene Liquid Cell Electron Microscopy

Matthew R. Hauwiller
Xingchen Ye
Matthew R. Jones
Cindy M. Chan
Jason J. Calvin
Michelle F. Crook
Matthew R. Hauwiller
Haimei Zheng
A. Paul Alivisatos
2020

Surface ligands impact the properties and chemistry of nanocrystals, but observing ligand binding locations and their effect on nanocrystal shape transformations is challenging. Using graphene liquid cell electron microscopy and the controllable, oxidative etching of gold nanocrystals, the effect of different ligands on nanocrystal etching can be tracked with nanometer spatial resolution. The chemical environment of liquids irradiated with high-energy electrons is complex and potentially harsh, yet it is possible to observe clear evidence for differential binding properties of...

PyARPES: An analysis framework for multimodal angle-resolved photoemission spectroscopies

Stansbury C
Lanzara A
2020

The advent of higher resolution and throughput photoemission spectroscopy experiments has made angle-resolved photoemission spectroscopy (ARPES) a critical tool for the study of quantum materials. The simultaneous development of novel ARPES techniques, including nano/μ-ARPES, spin-resolved ARPES, and pump-probe ARPES mirrors the expansion in scanning modes for scanning tunneling microscopy, which made scanning probe methods the gold standard for driving insights into surface physics. In this paper, we introduce PyARPES, an open...

The role of disorder in the synthesis of metastable ternary nitrides

Woods-Robinson R
Stevanovic V
Lany S
Heinselman K
Persson K
Zakutayev A
2020

In materials science, it is often assumed that the most thermodynamically stable crystal structure is the easiest polymorph to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a domain to test this assumption; for example, ZnZrN$_2$ is predicted to have an unusual layered "wurtsalt" crystal structure and exciting optoelectronic properties, but can it be realized experimentally? Here, we synthesize hundreds of Zn$_x$Zr$_{1-x}$N$_y$ thin film samples, and find metastable rocksalt-derived or boron-nitride-derived structures rather than the...

The Abinit project: Impact, environment and recent developments

Gonze X
Amadon B
Antonius G
Arnard F
Bague L
Neuken J-M
Bieder J
Bottin F
Bouchet J
Bousquet E
Brouwer N
Bruneval F
Brunin G
Cavignac T
Charraud J-B
Chen W
Cote M
Cottenier S
Zwanziger J
2020

Abinit is a material- and nanostructure-oriented package that implements density-functional theory (DFT) and many-body perturbation theory (MBPT) to find, from first...

An automatically curated first-principles database of ferroelectrics

T. E. Smidt
S. A. Mack
S. E. Reyes- Lillo
A. Jain
J. B. Neaton
2020

Ferroelectric materials have technological applications in information storage and electronic devices. The ferroelectric polar phase can be controlled with external fields, chemical substitution and size-effects in bulk and ultrathin film form, providing a platform for future technologies and for exploratory research. In this work, we integrate spin-polarized density functional theory (DFT) calculations, crystal structure databases, symmetry tools, workflow software, and a custom analysis toolkit to build a library of known, previously-proposed, and newly-proposed ferroelectric...

The critical role of configurational flexibility in facilitating reversible reactive metal deposition from borohydride solutions

Hahn NT
Self J
Seguin TJ
Driscoll DM
Rodriguez MA
Balasubramanian M
Persson KA
Zavadil KR
2020

Development of calcium metal batteries has been historically frustrated by a lack of electrolytes capable of supporting reversible calcium electrodeposition. In this paper, we report the study of an electrolyte consisting of Ca(BH4)2 in tetrahydrofuran (THF) to gain important insight into the role of the liquid solvation environment in facilitating the reversible electrodeposition of this highly reactive, divalent metal. Through interrogation of the Ca2+...

Estimating Tumor Vascular Permeability of Nanoparticles Using an Accessible Diffusive Flux Model

Lim M
Dharmaraj V
Gong B
Jung BT
Xu T
2020

Understanding the complex interplay of factors affecting nanoparticle accumulation in solid tumors is a challenge that must be surmounted to develop effective cancer nanomedicine. Among other unique microenvironment properties, tumor vascular permeability is an important feature of leaky tumor vessels which enables nanoparticles to extravasate. However, permeability has thus far been measured by intravital microscopy on optical window tumors, which has many limitations of its own. Additionally, mathematical models of particle tumor transport are often too complicated to be accessible...

Resolving Enhanced Mn2+ Luminescence near the Surface of CsPbCl3 with Time-Resolved Cathodoluminescence Imaging

Wai RB
Ramesh N
Aiello CD
Raybin JG
Zeltmann SE
Bischak CG
Barnard E
Aloni S
Ogletree DF
Minor AM
Ginsberg NS
2020

Mn2+ doping of lead halide perovskites has garnered recent interest because it produces stable orange luminescence in tandem with perovskite emission. Here, we observe enhanced Mn2+ luminescence at the edges of Mn2+-doped CsPbCl3 perovskite microplates and suggest an explanation for its origin using the high spatiotemporal resolution of time-resolved cathodoluminescence (TRCL) imaging. We reveal two luminescent decay components that we attribute to two different Mn2+...

Vibronic mixing enables ultrafast energy flow in light-harvesting complex II

Arsenault EA
Yoneda Y
Iwai M
Niyogi KK
Fleming GR
2020

Since the discovery of quantum beats in the two-dimensional electronic spectra of photosynthetic pigment-protein complexes over a decade ago, the origin and mechanistic function of these beats in photosynthetic light-harvesting has been extensively debated. The current consensus is that these long-lived oscillatory features likely result from electronic-vibrational mixing, however, it remains uncertain if such mixing significantly influences energy transport. Here, we examine the interplay between the electronic and nuclear degrees of freedom (DoF) during the excitation energy...