Recent developments in theoretical techniques have significantly improved the predictive
power of density-functional-based calculations. In this review, we discuss how such …

While halide perovskites have excellent optoelectronic properties, their poor stability is a
major obstacle toward commercialization. There is a strong interest to move away from …

Lead-halide perovskites have demonstrated astonishing increases in power conversion
efficiency in photovoltaics over the last decade. The most efficient perovskite devices now …

Summary Antimony selenide (Sb 2 Se 3) is at the forefront of an emerging class of
sustainable photovoltaic materials. Despite notable developments over the past decade, the …

Attaining control over the electrical conductivity of gallium nitride through impurity do** is
one of the foremost achievements in semiconductor science. Yet, unwanted contaminants …

Nonradiative electron–hole recombination is the bottleneck to efficient kesterite thin-film
solar cells. We have performed a search for active point defect recombination centers using …

The identification of deep-level defects that act as detrimental nonradiative recombination
centers is critical for optimizing the optoelectronic performance of hybrid perovskites …

Quantum technologies would benefit from the development of high-performance quantum
defects acting as single-photon emitters or spin-photon interfaces. Finding such a quantum …

The notion of “defect tolerance” has often been invoked to explain the excellent performance
of halide perovskites in optoelectronic applications. However, this concept has not been …

Point defects in semiconductors and insulators form an exciting system for realizing quantum
technologies, including quantum computing, communication, and metrology. Defects …