相关论文: Efficiently charting the space of mixed vacancy-or…
Recent developments highlighting the promise of two-dimensional perovskites have vastly increased the compositional search space in the perovskite family. This presents a great opportunity for the realization of highly performant devices,…
Development of next-generation electronic devices for applications call for the discovery of quantum materials hosting novel electronic, magnetic, and topological properties. Traditional electronic structure methods require expensive…
This paper advocates for an innovative approach designed for estimating optoelectronic properties of quantum structures utilizing Tight-Binding (TB) theory. Predicated on the comparative analysis between estimated and actual properties, the…
Provided is a comprehensive description of a band gap thermodynamic model, which predicts and explains key features of photosegregation in lead-based, mixed-halide perovskites. The model provides a prescription for illustrating halide…
Rapid development of big data and high-performance computing have encouraged explosive studies of deep learning in geoscience. However, most studies only take single-type data as input, frittering away invaluable multisource, multi-scale…
Phase segregation is a critical phenomenon that influences the stability and performance of mixed halide perovskite based opto-electronic devices. In addition to the underlying physical mechanisms, the spatial pattern and randomness…
All-perovskite tandem solar cells with narrow and wide bandgap perovskite absorbers are promising candidates for low-cost and high efficiency photovoltaic applications. However, the open circuit voltage of typical tandem structures is…
Inorganic lead halide perovskites are promising candidates for optoelectronic applications, due to their bandgap tunability, high photoluminescence quantum yield, and narrow emission line widths. In particular, they offer the possibility to…
Lead halide perovskites (LHPs) exhibit outstanding optoelectronic properties, making them highly promising for applications in various optoelectronics devices. However, rapid ion migration in LHPs not only undermines device stability but…
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficient thin-film solar cell material. As promising as this class…
Non-invasive imaging of the atomic arrangement in two-dimensional (2D) Ruddlesden-Popper hybrid Perovskites (RPPs), as well as understanding the related effects is challenging, due to the insulating nature and softness of the organic layers…
We develop a reduced-order operator-learning framework for forward and inverse band-structure design of two-dimensional photonic crystals with binary, pixel-based $p4m$-symmetric unit cells. We construct a POD--DeepONet surrogate for the…
Anharmonic atomic motions can strongly influence the optoelectronic properties of materials but how these effects are connected to the underlying phonon band structure is not understood well. We investigate how the electronic band gap is…
Two-dimensional (2D) semiconductors isoelectronic to phosphorene has been drawing much attention recently due to their promising applications for next-generation (opt)electronics. This family of 2D materials contains more than 400 members,…
Particulate composites underpin many solid-state chemical and electrochemical systems, where microstructural features such as multiphase boundaries and inter-particle connections strongly influence system performance. Advances in X-ray…
Aleatoric uncertainties - irremovable variability in microstructure morphology, constituent behavior, and processing conditions - pose a major challenge to developing uncertainty-robust digital twins. We introduce the Variational Deep…
Predicting and explaining charge carrier transport in halide perovskites is a formidable challenge because of the unusual vibrational and electron-phonon coupling properties of these materials. This study explores charge carrier transport…
Combining density functional theory simulations and active learning of neural networks, we explore formation energies of oxygen vacancy layers, lattice parameters, and their correlations in infinite-layer versus perovskite oxides across the…
Point defects govern many important functional properties of two-dimensional (2D) materials. However, resolving the three-dimensional (3D) arrangement of these defects in multi-layer 2D materials remains a fundamental challenge, hindering…
Screening combinatorial space for novel materials - such as perovskite-like ones for photovoltaics - has resulted in a high amount of simulated high-troughput data and analysis thereof. This study proposes a comprehensive comparison of…