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Journal Articles

Ionic species representations for materials informatics

Featured
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 article titled, Ionic species representations for materials informatics
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Journal Articles

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

Alexander Bagger, Aron Walsh
Journal: APL Energy
APL Energy 1, 036106 (2023)
https://doi.org/10.1063/5.0173239
Published: November 2023
View article titled, 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

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 article titled, 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

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 article titled, 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 Pick
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 article titled, 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

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 article titled, 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 Pick
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 article titled, <em>Ab initio</em> 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

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 article titled, A density functional theory study on the interface stability between CsPbBr<sub>3</sub> and CuI
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Includes: Supplementary data
Journal Articles

Modeling the dielectric constants of crystals using machine learning

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 article titled, 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 Pick
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 article titled, 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)]

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 article titled, Publisher's Note: “Open-circuit voltage deficit in Cu<sub>2</sub>ZnSnS<sub>4</sub> solar cells by interface bandgap narrowing” [Appl. Phys. Lett. 113 , 212103 (2018)]
Open the PDF for Publisher's Note: “Open-circuit voltage deficit in Cu<sub>2</sub>ZnSnS<sub>4</sub> 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

Scilight
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 article titled, 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

Featured
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 article titled, 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

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 article titled, 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

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 article titled, Open-circuit voltage deficit in Cu<sub>2</sub>ZnSnS<sub>4</sub> 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

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 article titled, Stability and electronic properties of planar defects in quaternary I<sub>2</sub>-II-IV-VI<sub>4</sub> semiconductors
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Journal Articles

Preface for Special Topic: Earth abundant materials in solar cells

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 article titled, 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

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 article titled, 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

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 article titled, 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

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 article titled, Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub> using terahertz time-domain spectroscopy
Open the PDF for Low-frequency optical phonon modes and carrier mobility in the halide perovskite CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub> using terahertz time-domain spectroscopy in another window
Includes: Supplementary data