Nature Search

Room-temperature sub-band gap optoelectronic response of hyperdoped silicon

Extending the optical response of silicon below the band gap towards infrared wavelengths is of interest for applications such as imaging. Here, Mailoa et al. achieve room-temperature infrared photoresponse from silicon doped with supersaturated concentrations of gold impurities.

Jonathan P. Mailoa
Austin J. Akey
Tonio Buonassisi
Research02 Jan 2014
Nature Communications

Volume: 5, P: 1-8
A fast neural network approach for direct covariant forces prediction in complex multi-element extended systems

Neural network force fields promise to bypass the computationally expensive quantum mechanical calculations typically required to investigate complex materials, such as lithium-ion batteries. Mailoa et al. accelerate these approaches with an architecture that exploits both rotation-invariant and -covariant features separately.

Jonathan P. Mailoa
Mordechai Kornbluth
Boris Kozinsky
Research30 Sept 2019
Nature Machine Intelligence

Volume: 1, P: 471-479
3T-VASP: fast ab-initio electrochemical reactor via multi-scale gradient energy minimization

Ab-initio methods often require many steps before the simulated structure can escape trivial local energy minimums. Here, authors show that tiered tensor transform (3T) can be used to explore complex chemical reactions with modest count of DFT steps.

Jonathan P. Mailoa
Xin Li
Shengyu Zhang
ResearchOpen Access22 Nov 2024
Nature Communications

Volume: 15, P: 1-11
E(3)-equivariant graph neural networks for data-efficient and accurate interatomic potentials

An E(3)-equivariant deep learning interatomic potential is introduced for accelerating molecular dynamics simulations. The method obtains state-of-the-art accuracy, can faithfully describe dynamics of complex systems with remarkable sample efficiency.

Simon Batzner
Albert Musaelian
Boris Kozinsky
ResearchOpen Access04 May 2022
Nature Communications

Volume: 13, P: 1-11
23.6%-efficient monolithic perovskite/silicon tandem solar cells with improved stability

Perovskite solar cells can complement silicon photovoltaics in multijunction devices. Here, the authors optimize light harvesting in monolithic perovskite-on-silicon devices and fabricate a certified 23.6% efficient, 1 cm² tandem solar cell with a perovskite device that withstands damp heat tests.

Kevin A. Bush
Axel F. Palmstrom
Michael D. McGehee
Research17 Feb 2017
Nature Energy

Volume: 2, P: 1-7
Accurate and scalable graph neural network force field and molecular dynamics with direct force architecture

Cheol Woo Park
Mordechai Kornbluth
Jonathan P. Mailoa
ResearchOpen Access21 May 2021
npj Computational Materials

Volume: 7, P: 1-9
Economic viability of thin-film tandem solar modules in the United States

Multijunction solar cells are more efficient and more expensive than single-junction photovoltaic cells, but their cost-effectiveness remains unclear. Here, Sofia et al. study the manufacturing costs of thin-film devices to analyse the levelized cost of electricity of single and multijunctions in the United States.

Sarah E. Sofia
Jonathan P. Mailoa
I. Marius Peters
Research30 Apr 2018
Nature Energy

Volume: 3, P: 387-394
Role of solvent-anion charge transfer in oxidative degradation of battery electrolytes

Based on computations, the authors show that voltage stability of battery electrolytes is determined not by a single component but by formation of charge transfer complexes between salt anions and solvent molecules. A physical model is proposed and validated on several common electrolyte compositions.

Eric R. Fadel
Francesco Faglioni
Boris Kozinsky
ResearchOpen Access26 Jul 2019
Nature Communications

Volume: 10, P: 1-10
On-the-fly active learning of interpretable Bayesian force fields for atomistic rare events

Jonathan Vandermause
Steven B. Torrisi
Boris Kozinsky
ResearchOpen Access18 Mar 2020
npj Computational Materials

Volume: 6, P: 1-11

Search

Filter By:

Search

Quick links