Pseudo-heterostructure and condensation of 1D moiré excitons in twisted phosphorene bilayers
H Guo, X Zhang, G Lu - Science Advances, 2023 - science.org
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) …
that planar pseudo-heterostructures could emerge in a twisted bilayer of phosphorene (tbP) …
Band gaps of crystalline solids from Wannier-localization–based optimal tuning of a screened range-separated hybrid functional
Accurate prediction of fundamental band gaps of crystalline solid-state systems entirely
within density functional theory is a long-standing challenge. Here, we present a simple and …
within density functional theory is a long-standing challenge. Here, we present a simple and …
Tuning moiré excitons in Janus heterobilayers for high-temperature Bose-Einstein condensation
H Guo, X Zhang, G Lu - Science Advances, 2022 - science.org
Using first-principles calculations, we predict that moiré excitons in twisted Janus
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …
heterobilayers could realize tunable and high-temperature Bose-Einstein condensation …
Critical assessment of G0W0 calculations for 2D materials: the example of monolayer MoS2
R Rodrigues Pela, C Vona, S Lubeck, B Alex… - npj Computational …, 2024 - nature.com
Abstract Two-dimensional (2D) materials combine many fascinating properties that make
them more interesting than their three-dimensional counterparts for a variety of applications …
them more interesting than their three-dimensional counterparts for a variety of applications …
Low Barrier for Exciton Self-Trapping Enables High Photoluminescence Quantum Yield in Cs3Cu2I5
The metal halide Cs3Cu2I5 displays anomalous optical properties: an optical absorption
onset in the ultraviolet region (∼ 330 nm) with highly efficient luminescence in the blue …
onset in the ultraviolet region (∼ 330 nm) with highly efficient luminescence in the blue …
Simple and effective screening parameter for range-separated dielectric-dependent hybrids
A simple effective screening parameter for the screened range-separated exchange-
correlation hybrid functional is constructed from the compressibility sum rule, in the context …
correlation hybrid functional is constructed from the compressibility sum rule, in the context …
Auger Processes and Excited State Dynamics in WS2/Graphene Heterostructures: A First-Principles Perspective
van der Waals heterostructures comprised of graphene and transition metal
dichalcogenides (TMDs) represent a fascinating platform to pursue both fundamental …
dichalcogenides (TMDs) represent a fascinating platform to pursue both fundamental …
Optical absorption spectra of metal oxides from time-dependent density functional theory and many-body perturbation theory based on optimally-tuned hybrid …
Using both time-dependent density functional theory (TDDFT) and the “single-shot” GW plus
Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical …
Bethe-Salpeter equation (GW-BSE) approach, we compute optical band gaps and optical …
Accurate and efficient prediction of the band gaps and optical spectra of chalcopyrite semiconductors from a nonempirical range-separated dielectric-dependent …
The accurate prediction of electronic and optical properties in chalcopyrite semiconductors
has been a persistent challenge for density-functional-theory (DFT)-based approaches …
has been a persistent challenge for density-functional-theory (DFT)-based approaches …
Pros and cons of the time-dependent hybrid density functional approach for calculating the optical spectra of solids: a case study of CeO 2
The prediction of optical spectra of complex solids remains a great challenge for first-
principles calculations due to the huge computational cost of the state-of-the-art many-body …
principles calculations due to the huge computational cost of the state-of-the-art many-body …