The exciton, an excited electron–hole pair bound by Coulomb attraction, plays a key role in
photophysics of organic molecules and drives practically important phenomena such as …

Semiconducting two-dimensional materials with chemical formula MoSi2X4 (X= N, P, or As)
are studied by means of atomistic ground-and excited-state first-principles simulations. Full …

Missing atoms or atom substitutions (point defects) in crystal lattices in two-dimensional (2D)
materials are potential hosts for emerging quantum technologies, such as single-photon …

Perturbo is a software package for first-principles calculations of charge transport and
ultrafast carrier dynamics in materials. The current version focuses on electron–phonon …

Heterostructures are not expected to form in a single homogeneous material. Here, we show
that planar pseudo-heterostructures could emerge in a twisted bilayer of phosphorene (tbP) …

Using first-principles calculations, we predict that moiré excitons in twisted Janus
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …

Exploring lead‐free candidates and improving efficiency and stability remain the obstacle of
hybrid organic‐inorganic perovskite‐based devices commercialization. Traditional trial‐and …

Most hexagonal boron nitride (hBN) single-photon emitters (SPEs) studied to date suffer
from variable emission energy and unpredictable polarization, two crucial obstacles to their …

Exciton dynamics, lifetimes, and scattering are directly related to the exciton dispersion or
band structure. Here, we present a general theory for exciton band structure within both ab …

Point defects in hexagonal boron nitride (hBN) have attracted growing attention as bright
single-photon emitters. However, understanding of their atomic structure and radiative …