This Tutorial presents a thorough and straightforward guide to interpreting defect calculations for energy-relevant materials and beyond.

To improve the optoelectronic performance of the candidate solar absorber BaZrS${}_3$, thin films are annealed in a sulfur-deficient atmosphere, introducing sulfur-vacancies that increase the $n$-type conductivity more than 100-fold.

Diglyme-based electrolytes promote a thin, uniform, and stable solid electrolyte interphase that can extend the lifespan of sodium-ion batteries, as shown using advanced spectroscopic and electrochemical techniques.

A thermoelectric spin valve that operates at cryogenic temperatures is demonstrated, using a ferromagnet/superconductor/ferromagnet heterojunction with commercially available materials.

Using a comprehensive experimental and computational approach, this work analyzes the intrinsically low thermal conductivity of solid ionic conductor Li${}_{6.5}$La${}_3$Zr${}_{1.5}$Ta${}_{0.5}$O${}_{12}$, a promising electrolyte for all-solid-state batteries.

To improve the reliability of multijunction solar cell characterization across different performance testing setups, a method is developed for calibration of LED-based solar simulators.

Using advanced modeling and spectroscopy, the authors show that band-gap gradients, which are used to reduce non-radiative recombination at contacts, are a major contributor to radiative open-circuit voltage losses in solar cells.

Advanced computational modeling predicts the ionic conductivity and electrochemical stability of a promising potassium-based solid electrolyte. The approach highlights the importance of longer length and time scales during simulations, achievable with machine learning potentials.

The intercalation of water and metal ions into a V${}_2$O${}_5$ cathode material yields improved magnesium-ion battery performance through modifications to the interlayer spacing and electronic structure.

Experimental studies of EuTe${}_4$ reveal a stable charge-density-wave state and promising thermoelectric performance at elevated temperatures. The high thermopower cannot be easily explained by conventional theories, suggesting a need for further exploration.

Machine-learning-based molecular dynamics simulations of the solid electrolyte $\beta$-Li${}_3$PS${}_4$ under realistic conditions reveal dynamic surface structure and reactivity.

Photoelectrochemical and spectroscopic methods are used to develop a comprehensive understanding of the boron-doped diamond electrode surface, which can inform the design of photocatalytic systems.

A systematic screening of 4,500 compounds using quantum-mechanical simulations identifies 24 candidates for conventional superconductivity above 10 K, including BaB₂, ZrRuSb, and TaRu₃C, with a workflow extendable to broader material classes.

A thermodynamic modeling framework captures interstitial lattice disorder in complex metal hydrides, yielding pressure- and temperature-dependent phase diagrams that align with experiments and show how nitrogen doping can lower dehydrogenation temperatures for optimized hydrogen-storage alloys.

This work presents a flexible method for building network models that represent power transmission grids, accounting for the materials and energy costs inherent to differences in topology, infrastructure, and energy mix.

This work details how the applied voltage bias shapes the dynamic $p-i-n$ junction structure at steady state in light-emitting electrochemical cells and reveals that only a small and voltage-dependent fraction of the available ions participate in the electrochemical doping.

High-fidelity simulations show that CRUD deposits on reactor fuel rods shift axial power distribution by altering boron buildup, with effects extending even to neighboring rods.

An approximation of drift-diffusion simulations is presented that allows the extraction of ionic parameters with capacitance transient, current transient, and capacitance frequency measurements.

Coastal low-level jets can reduce offshore wind farm power output by up to 50% and significantly increase fatigue load in turbine shafts and towers, highlighting the need to move beyond standard hub-height design assumptions.

This work shows through molecular dynamics simulations and entropy calculations that previously overlooked molecular and lattice properties play an important role in the barocaloric performance of the plastic crystal neopentyl glycol.

A long-standing misinterpretation in extracting phonon lifetimes from the spectral domain is resolved, providing a reliable foundation for inferring macroscopic properties of materials from experimental spectroscopic observations.