相关论文: Efficiently charting the space of mixed vacancy-or…
In this work we present a fast occupancy map building approach based on the VDB datastructure. Existing log-odds based occupancy mapping systems are often not able to keep up with the high point densities and framerates of modern sensors.…
We present a mixed basis-set approach to obtain optical absorption spectra within a generalized Kohn-Sham time-dependent density functional theory framework. All occupied valence molecular orbitals (MOs) are expanded in a plane-wave (PW)…
Ruddlesden-Popper hybrid iodide 2D perovskites are put forward as stable alternatives to their 3D counterparts. Using first-principles calculations, we demonstrate that equilibrium concentrations of point defects in the 2D perovskites…
The use of eco-friendly materials for the environment has been addressed as a critical issue in the development of systems for renewable energy applications. In this regard, the investigation of organic photovoltaic (OPV) molecules for the…
Perovskite quantum dots (PQDs) provide a robust solution-based approach to efficient solar cells, bright light-emitting devices, and quantum sources of light. Quantifying heterogeneity and understanding coupling between dots is critical for…
Investigation of charged defects is necessary to understand the properties of semiconductors. While density functional theory calculations can accurately describe the relevant physical quantities, these calculations increase the…
Doping in transition metal dichalcogenide (TMD) monolayers provides a powerful method to precisely tailor their electronic, optical, and catalytic properties for advanced technological applications, including optoelectronics, catalysis, and…
We develop a computationally efficient scheme to accurately determine finite-temperature band gaps. We here focus on materials belonging to the class ABX3 (A = Rb, Cs; B = Ge, Sn, Pb; and X = F, Cl, Br, I), which includes halide…
Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative…
Using density-functional theory calculations, we analyze the optical absorption properties of lead (Pb)-free metal halide perovskites (AB$^{2+}$X$_3$) and double perovskites (AB$^+$B$^{3+}$X$_6$) (A = Cs or monovalent organic ion, B$^{2+}$…
Cross-modality registration between 2D images from cameras and 3D point clouds from LiDARs is a crucial task in computer vision and robotic. Previous methods estimate 2D-3D correspondences by matching point and pixel patterns learned by…
We combine graph neural networks (GNN) with an inexpensive and reliable structure generation approach based on the bond-valence method (BVM) to train accurate machine learning models for screening 222,960 halide perovskites using…
Energy level diagrams in organic electronic devices play a crucial role in device performance and interpretation of device physics. In the case of organic solar cells, it has become routine to estimate the photovoltaic gap of the…
The emergence of deep learning (DL) has provided great opportunities for the high-throughput analysis of atomic-resolution micrographs. However, the DL models trained by image patches in fixed size generally lack efficiency and flexibility…
Most traditional semiconductor materials are based on the control of doping densities to create junctions and thereby functional and efficient electronic and optoelectronic devices. The technology development for halide perovskites had…
Compositional disorder induces myriad captivating phenomena in perovskites. Target-driven discovery of perovskite solid solutions has been a great challenge due to the analytical complexity introduced by disorder. Here, we demonstrate that…
Integrated multimode quantum optics is a promising platform for scalable continuous-variable quantum technologies leveraging multimode squeezing in both the spatial and spectral domains. However, on-chip measurement, routing and processing…
The halide perovskites have truly emerged as efficient optoelectronic materials and show the promise of exhibiting nontrivial topological phases. Since the bandgap is the deterministic factor for these quantum phases, here we present a…
In recent years, metal halide perovskites (MHPs) for optoelectronic applications have attracted the attention of the scientific community due to their outstanding performance. The fundamental understanding of their physicochemical features…
The computational prediction of the structure and stability of hybrid organic-inorganic interfaces provides important insights into the measurable properties of electronic thin film devices, coatings, and catalyst surfaces and plays an…