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Journal Articles

Ionic species representations for materials informatics

FeaturedOpen Access
Anthony Onwuli, Keith T. Butler, Aron Walsh
Journal: APL Machine Learning
APL Mach. Learn. 2, 036112 (2024)
https://doi.org/10.1063/5.0227009
Published: September 2024
View articletitled, Ionic species representations for materials informatics
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Journal Articles

Metal–organic framework electrocatalysis: More than a sum of parts?

Open Access
Alexander Bagger, Aron Walsh
Journal: APL Energy
APL Energy 1, 036106 (2023)
https://doi.org/10.1063/5.0173239
Published: November 2023
View articletitled, Metal–organic framework electrocatalysis: More than a sum of parts?
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Journal Articles

Machine learned calibrations to high-throughput molecular excited state calculations

Open Access
Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 134116 (2022)
https://doi.org/10.1063/5.0084535
Published: April 2022
View articletitled, Machine learned calibrations to high-throughput molecular excited state calculations
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Includes: Supplementary data
Journal Articles

Role of ripples in altering the electronic and chemical properties of graphene

Available to Purchase
Chang-Eun Kim, Jiwoo Lee, Aron Walsh, Vincenzo Lordi, David F. Bahr
Journal: The Journal of Chemical Physics
J. Chem. Phys. 156, 054708 (2022)
https://doi.org/10.1063/5.0073701
Published: February 2022
View articletitled, Role of ripples in altering the electronic and chemical properties of graphene
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Includes: Supplementary data
Journal Articles

Self-trapping in bismuth-based semiconductors: Opportunities and challenges from optoelectronic devices to quantum technologies

Editor’s PickOpen Access
Sachin R. Rondiya, Robert A. Jagt, Judith L. MacManus-Driscoll, Aron Walsh, Robert L. Z. Hoye
Journal: Applied Physics Letters
Appl. Phys. Lett. 119, 220501 (2021)
https://doi.org/10.1063/5.0071763
Published: December 2021
View articletitled, Self-trapping in bismuth-based semiconductors: Opportunities and challenges from optoelectronic devices to quantum technologies
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Includes: Supplementary data
Journal Articles

Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals

Open Access
Liam Harnett-Caulfield, Aron Walsh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 155, 024113 (2021)
https://doi.org/10.1063/5.0044866
Published: July 2021
View articletitled, Assessment of interstitial potentials for rapid prediction of absolute band energies in crystals
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Includes: Supplementary data
Journal Articles

Ab initio calculation of the detailed balance limit to the photovoltaic efficiency of single p-n junction kesterite solar cells

Editor’s PickOpen Access
Sunghyun Kim, Aron Walsh
Journal: Applied Physics Letters
Appl. Phys. Lett. 118, 243905 (2021)
https://doi.org/10.1063/5.0049143
Published: June 2021
View articletitled, Ab initio calculation of the detailed balance limit to the photovoltaic efficiency of single p-n junction kesterite solar cells
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Includes: Supplementary data
Journal Articles

A density functional theory study on the interface stability between CsPbBr3 and CuI

Open Access
Eric W. Welch, Young-Kwang Jung, Aron Walsh, Luisa Scolfaro, Alex Zakhidov
Journal: AIP Advances
AIP Advances 10, 085023 (2020)
https://doi.org/10.1063/5.0018925
Published: August 2020
View articletitled, A density functional theory study on the interface stability between CsPbBr3 and CuI
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Includes: Supplementary data
Journal Articles

Modeling the dielectric constants of crystals using machine learning

Available to Purchase
Kazuki Morita, Daniel W. Davies, Keith T. Butler, Aron Walsh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 153, 024503 (2020)
https://doi.org/10.1063/5.0013136
Published: July 2020
View articletitled, Modeling the dielectric constants of crystals using machine learning
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Includes: Supplementary data
Journal Articles

Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites

Editor’s PickAvailable to Purchase
Ruo Xi Yang, Jonathan M. Skelton, Estelina L. da Silva, Jarvist M. Frost, Aron Walsh
Journal: The Journal of Chemical Physics
J. Chem. Phys. 152, 024703 (2020)
https://doi.org/10.1063/1.5131575
Published: January 2020
View articletitled, Assessment of dynamic structural instabilities across 24 cubic inorganic halide perovskites
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Includes: Supplementary data
Journal Articles

Publisher's Note: “Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing” [Appl. Phys. Lett. 113 , 212103 (2018)]

Free
Ji-Sang Park, Sunghyun Kim, Samantha N. Hood, Aron Walsh
Journal: Applied Physics Letters
Appl. Phys. Lett. 114, 259901 (2019)
https://doi.org/10.1063/1.5094791
Published: June 2019
View articletitled, Publisher's Note: “Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing” [Appl. Phys. Lett. 113 , 212103 (2018)]
Open the PDF for Publisher's Note: “Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing” [Appl. Phys. Lett. 113 , 212103 (2018)] in another window
Journal Articles

Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching

ScilightAvailable to Purchase
Suzanne K. Wallace, Keith T. Butler, Yoyo Hinuma, Aron Walsh
Journal: Journal of Applied Physics
J. Appl. Phys. 125, 055703 (2019)
https://doi.org/10.1063/1.5079485
Published: February 2019
View articletitled, Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matching
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Includes: Supplementary data
Journal Articles

Dielectric and ferroic properties of metal halide perovskites

FeaturedOpen Access
Jacob N. Wilson, Jarvist M. Frost, Suzanne K. Wallace, Aron Walsh
Journal: APL Materials
APL Mater. 7, 010901 (2019)
https://doi.org/10.1063/1.5079633
Published: January 2019
View articletitled, Dielectric and ferroic properties of metal halide perovskites
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Journal Articles

Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications

Open Access
Matthew J. Wahila, Zachary W. Lebens-Higgins, Keith T. Butler, Daniel Fritsch, Robert E. Treharne, Robert G. Palgrave, Joseph C. Woicik, Benjamin J. Morgan, Aron Walsh, Louis F. J. Piper
Journal: APL Materials
APL Mater. 7, 022509 (2019)
https://doi.org/10.1063/1.5053683
Published: December 2018
View articletitled, Accelerated optimization of transparent, amorphous zinc-tin-oxide thin films for optoelectronic applications
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Includes: Supplementary data
Journal Articles

Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing

Available to Purchase
Ji-Sang Park, Sunghyun Kim, Samantha N. Hood, Aron Walsh
Journal: Applied Physics Letters
Appl. Phys. Lett. 113, 212103 (2018)
https://doi.org/10.1063/1.5063793
Published: November 2018
View articletitled, Open-circuit voltage deficit in Cu2ZnSnS4 solar cells by interface bandgap narrowing
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Includes: Supplementary data
Journal Articles

Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors

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Ji-Sang Park, Sunghyun Kim, Aron Walsh
Journal: Journal of Applied Physics
J. Appl. Phys. 124, 165705 (2018)
https://doi.org/10.1063/1.5053424
Published: October 2018
View articletitled, Stability and electronic properties of planar defects in quaternary I2-II-IV-VI4 semiconductors
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Journal Articles

Preface for Special Topic: Earth abundant materials in solar cells

Open Access
Aron Walsh, David O. Scanlon, Su-Huai Wei
Journal: APL Materials
APL Mater. 6, 084401 (2018)
https://doi.org/10.1063/1.5052266
Published: August 2018
View articletitled, Preface for Special Topic: Earth abundant materials in solar cells
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Journal Articles

Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN

Available to Purchase
Zijuan Xie, Yu Sui, John Buckeridge, Alexey A. Sokol, Thomas W. Keal, Aron Walsh
Journal: Applied Physics Letters
Appl. Phys. Lett. 112, 262104 (2018)
https://doi.org/10.1063/1.5026751
Published: June 2018
View articletitled, Prediction of multiband luminescence due to the gallium vacancy–oxygen defect complex in GaN
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Journal Articles

Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells

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Bartomeu Monserrat, Ji-Sang Park, Sunghyun Kim, Aron Walsh
Journal: Applied Physics Letters
Appl. Phys. Lett. 112, 193903 (2018)
https://doi.org/10.1063/1.5028186
Published: May 2018
View articletitled, Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells
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Includes: Supplementary data
Journal Articles

Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy

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Daming Zhao, Jonathan M. Skelton, Hongwei Hu, Chan La-o-vorakiat, Jian-Xin Zhu, Rudolph A. Marcus, Maria-Elisabeth Michel-Beyerle, Yeng Ming Lam, Aron Walsh, Elbert E. M. Chia
Journal: Applied Physics Letters
Appl. Phys. Lett. 111, 201903 (2017)
https://doi.org/10.1063/1.4993524
Published: November 2017
View articletitled, Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy
Open the PDF for Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH3NH3PbBr3 using terahertz time-domain spectroscopy in another window
Includes: Supplementary data