Rate My Professor Keith McKenna

McKenna's research employs first-principles and multi-scale computational methods to model properties of surfaces, interfaces, defects, and nanostructures in materials for energy applications, spintronics, and catalysis. His work covers polycrystalline materials like MgO, Sb₂Se₃, HfO₂, Si, and TiO₂; metal-oxide electronics including resistive switching in HfO₂ and spintronic devices; electron and hole trapping via small polarons; and dynamic nanoparticles. He has over 106 publications, including 'Grain boundaries in polycrystalline materials for energy applications: First principles modeling and electron microscopy' (Applied Physics Reviews, 2024), 'Cu–Zn Cation Disorder in Kesterite Cu₂ZnSn(SₓSe₁₋ₓ)₄ Solar Cells' (ACS Energy Letters, 2024), 'Structural and Electronic Reconstruction of Extended Defects in Pnictogen Chalcohalides' (Journal of Physical Chemistry Letters, 2026), and the book 'Computational Modeling of Inorganic Nanomaterials'. Current EPSRC-funded projects under his leadership investigate defects in metal halide perovskites, reduced tungsten oxide for energy applications, and crack-tolerant photovoltaics. His contributions have featured on journal covers, such as Journal of Applied Physics for TiN grain boundaries, and advanced atomic-scale understanding through collaborations with experimentalists.