High-throughput screening of polycrystalline solar absorbers (Ext.)

Research output

Research output per year 2018 2018 2019 2021 2023

• 26 Article

Research output per year

Research output per year

Search results

• 2023

  Atomistic Understanding of the Coherent Interface Between Lead Iodide Perovskite and Lead Iodide

  Rothmann, M. U., Lohmann, K. B., Borchert, J., Johnston, M. B., McKenna, K. P., Herz, L. M. & Nellist, P. D., 14 Jul 2023, (E-pub ahead of print) In: Advanced materials interfaces. 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2022

  Controlling the Formation of Conductive Pathways in Memristive Devices

  Winkler, R., Zintler, A., Petzold, S., Piros, E., Kaiser, N., Vogel, T., Nasiou, D., McKenna, K. P., Molina-Luna, L. & Alff, L., 8 Sept 2022, (E-pub ahead of print) In: Advanced Science. 7 p., e2201806.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Structure and electronic properties of domain walls and stacking fault defects in prospective photoferroic materials bournonite and enargite

  Rigby, O. M., Richards-Hlabangana, T., Ramasse, Q. M., MacLaren, I., Lomas-Zapata, R. A., Rumsey, M. S., McKenna, K. P. & Mendis, B. G., 8 Nov 2022, (E-pub ahead of print) In: Journal of Applied Physics. 132, 18, 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2021

  Anataselike Grain Boundary Structure in Rutile Titanium Dioxide

  Schusteritsch, G., Ishikawa, R., Elmaslmane, A. R., Inoue, K., McKenna, K. P., Ikuhara, Y. & Pickard, C. J., 31 Mar 2021, (E-pub ahead of print) In: Nano Letters. p. 2745-2751 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Hole Polaron Migration in Bulk Phases of TiO2 Using Hybrid Density Functional Theory

  Carey, J. J., Quirk, J. A. & McKenna, K. P., 10 Jun 2021, In: Journal of Physical Chemistry C. 125, 22, p. 12441-12450 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Rubbing Powders: Direct Spectroscopic Observation of Triboinduced Oxygen Radical Formation in MgO Nanocube Ensembles

  Schwab, T., Thomele, D., Aicher, K., Dunlop, J. W. C., McKenna, K. & Diwald, O., 14 Oct 2021, In: Journal of Physical Chemistry C. 125, 40, p. 22239-22248 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Self-Healing of Broken Bonds and Deep Gap States in Sb2Se3 and Sb2S3

  McKenna, K. P., 1 Mar 2021, In: Advanced Electronic Materials. 7, 3, 2000908.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Unveiling the Electronic Structure of Grain Boundaries in Anatase with Electron Microscopy and First-Principles Modeling

  Quirk, J. A., Miao, B., Feng, B., Kim, G., Ohta, H., Ikuhara, Y. & McKenna, K. P., 10 Nov 2021, In: Nano Letters. 21, 21, p. 9217-9223 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2020

  Density Functional Theory and Experimental Determination of Band Gaps and Lattice Parameters in Kesterite Cu2ZnSn(SxSe1-x)4

  Tong, C-J., Edwards, H. J., Hobson, T. D. C., Durose, K., Dhanak, V. R., Major, J. D. & McKenna, K. P., 9 Dec 2020, (E-pub ahead of print) In: JOURNAL OF PHYSICAL CHEMISTRY LETTERS. 11, 24, p. 10463-10468 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Evidence for self-healing benign grain boundaries and a highly defective Sb2Se3-CdS interfacial layer in Sb2Se3 thin-film photovoltaics

  Williams, R., Ramasse, Q. M., McKenna, K. P., Phillips, L. J., Yates, P., Hutter, O., Durose, K., Major, J. D. & Mendis, B. G., 21 Apr 2020, (E-pub ahead of print) In: ACS applied materials & interfaces. 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• First-Principles Modeling of Oxygen-Deficient Anatase TiO₂Nanoparticles

  Quirk, J. A., Lazarov, V. K. & Mckenna, K. P., 14 Oct 2020, In: Journal of Physical Chemistry C. 124, 43, p. 23637–23647 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2019

  Determination of the structure and properties of an edge dislocation in rutile TiO2

  Maras, E., Saito, M., Inoue, K., Jónsson, H., Ikuhara, Y. & McKenna, K. P., 15 Jan 2019, In: Acta Materialia. 163, p. 199-207

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Electronic Properties of {112} and {110} Twin Boundaries in Anatase TiO2

  Quirk, J. A., Lazarov, V. K. & McKenna, K. P., 9 Oct 2019, (E-pub ahead of print) In: Advanced Theory and Simulations. 0, 0, 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• First Principles Investigation of the Structure and Properties of Au Nanoparticles Supported on ZnO

  Hung, S-H. & McKenna, K. P., 26 Jul 2019, (E-pub ahead of print) In: Journal of Physical Chemistry C.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Forming-Free Grain Boundary Engineered Hafnium Oxide Resistive Random Access Memory Devices

  Petzold, S., Zintler, A., Eilhardt, R., Piros, E., Kaiser, N., Sharath, S., Vogel, T., Major, M., McKenna, K. P., Molina-Luna, L. & Alff, L., 5 Aug 2019, (E-pub ahead of print) In: Advanced Electronic Materials. 1900484.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Passivating Grain Boundaries in Polycrystalline CdTe

  Tong, C. & McKenna, K. P., 3 Oct 2019, In: Journal of Physical Chemistry C. 123, 39, p. 23882-23889 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Screening Doping Strategies to Mitigate Electron Trapping at Anatase TiO₂ Surfaces

  Carey, J. J. & McKenna, K. P., 6 Aug 2019, (E-pub ahead of print) In: Journal of Physical Chemistry C.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File
• 2018

  Antiphase boundaries in truncated octahedron-shaped Zn-doped magnetite nanocrystals

  Fontaiña-Troitiño, N., Ramos-Docampo, M. A., Testa-Anta, M., Rodríguez-González, B., Bañobre-López, M., Bocher, L., McKenna, K. P. & Salgueiriño, V., 21 Nov 2018, In: Journal of Materials Chemistry C. 6 , p. 12800-12807 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Crystal structure and anti-site boundary defect characterisation of Cu2ZnSnSe4

  Mendis, B. G., McKenna, K. P., Gurieva, G., Rumsey, M. S. & Schorr, S., 2018, In: Journal of Materials Chemistry A. 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Does Polaronic Self-Trapping Occur at Anatase TiO2 Surfaces?

  Carey, J. J. & McKenna, K. P., 5 Nov 2018, In: Journal of Physical Chemistry C. 122, 48, p. 27540–27553

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Electronic Properties of {111} Twin Boundaries in a Mixed-Ion Lead Halide Perovskite Solar Absorber

  McKenna, K. P., 9 Nov 2018, In: ACS Energy Letters. 3, 11, p. 2663-2668 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• First-Principles Investigation of Titanium Nanoparticle Oxidation

  Hung, S-H. & McKenna, K. P., 16 Jan 2018, (E-pub ahead of print) In: Journal of Physical Chemistry C. 122, 5, p. 3107-3114 8 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• First-Principles Modeling of Polaron Formation in TiO₂ Polymorphs

  Elmaslmane, A. R., Watkins, M. B. & McKenna, K. P., 10 Jul 2018, In: Journal of chemical theory and computation. 14, 7, p. 3740-3751 12 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Stability of point defects near MgO grain boundaries in FeCoB/MgO/FeCoB magnetic tunnel junctions

  McKenna, K. P. & Bean, J., 14 Dec 2018, In: PHYSICAL REVIEW MATERIALS. 2, 12, 7 p., 125002.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Structure, electronic properties, and oxygen incorporation/diffusion characteristics of the Σ 5 TiN(310)[001] tilt grain boundary

  McKenna, K. P., 15 Feb 2018, (E-pub ahead of print) In: Journal of Applied Physics. 123, 7, p. 75301 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Structure and properties of a model conductive filament/host oxide interface in HfO₂-based ReRAM

  Padilha, A. C. M. & McKenna, K. P., 6 Apr 2018, In: PHYSICAL REVIEW MATERIALS. 2, 4, 7 p., 45001.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File