Scott McKechnie

TL;DR: In this paper, the authors show that slow recombination originates from a spin-split indirect gap, which shifts band-edges to inequivalent wavevectors, making the fundamental gap indirect.

TL;DR: In this article, the authors show that slow recombination originates from a spin-split indirect gap, which shifts band-edges to inequivalent wavevectors, making the fundamental gap indirect.

TL;DR: In this paper, the authors used electronic structure calculations at different levels of theory (density functional theory (DFT), hybrid DFT, and QSGW, with and without spin-orbit interactions) to investigate the presently elusive origin of this effect.

TL;DR: Based on a comprehensive comparison of various representative exchange-correlation functionals and solvent formalisms, a reliable and generalizable computational approach is established for modeling TICT formations of popular organic fluorophores with time-dependent density functional theory (TD-DFT).

TL;DR: In this article, the molecular adsorption at three types of perovskite interfaces have been discussed, with a focus on their structural aspects and recent progresses on the molecular adorption approach, by surveying newly reported adsorbate molecules forming halogen bonds, hydrogen bonds, Lewis acid-base pairs and other interactions with the halide perovsite surface/interface.