Related papers: Communication: Modeling layered mosaic perovskite …
Materials with low work functions are critical for an array of applications requiring the facile removal or efficient transport of electrons through a device. Perovskite oxides are a promising class of materials for finding low work…
The oxide heterostructure [(YFeO$_3$)$_5$(LaFeO$_3$)$_5$]$_{40}$, which is magnetically ordered and piezoelectric at room temperature, has been constructed from two weak ferromagnetic AFeO$_3$ perovskites with different A cations using…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
Atomistic simulations have become a powerful tool in materials research due to the extremely fine spatial and temporal resolution provided by such techniques. In order to understand the fundamental principles which govern material behavior…
Two-dimensional (2D) in-plane heterostructures including compositionally graded alloys and lateral heterostructures with defined interfaces display rich optoelectronic properties and offer versatile platforms to explore one-dimensional…
The combination of high throughput computation and machine learning has led to a new paradigm in materials design by allowing for the direct screening of vast portions of structural, chemical, and property space. The use of these powerful…
Perovskite photovoltaic technologies are approaching commercial deployment, yet single junction and tandem architectures both still have significant room to improve power conversion efficiency and stability. The ability to perform rapid…
To facilitate rational molecular and materials design, this research proposes an integrated computational framework that combines stochastic simulation, ab initio quantum chemistry, and molecular docking. The suggested workflow allows…
Certain sequences of peptoid polymers (synthetic analogs of peptides) assemble into bilayer nanosheets via a nonequilibrium assembly pathway of adsorption, compression, and collapse at an air-water interface. As with other large-scale…
Bandgap tunability of lead mixed-halide perovskites makes them promising candidates for various applications in optoelectronics since they exhibit sharp optical absorption onsets despite the presence of disorder from halide alloying. Here…
Antisolvent crystallization methods are frequently used to fabricate high-quality perovskite thin films, to produce sizable single crystals, and to synthesize nanoparticles at room temperature. However, a systematic exploration of the…
Alloy-based perovskite solar cells offer tunable properties and improved stability, but their complexity has impeded accurate modeling, hindering development. We present a machine-learning (ML) accelerated atomistic modeling approach for…
Twisted oxide membranes represent a promising platform for exploring moire physics and emergent quantum phenomena. However, the presence of amorphous interfacial dead layers in conventional oxide heterostructures impedes coherent coupling…
We formulate a multiscale model of adhesive layers undergoing impurity-dependent cohesive fracture. The model contemplates three scales: i) at the atomic scale, fracture is controlled by interatomic separation and the thermodynamics of…
We develop a model to describe the properties of random assemblies of polydisperse hard spheres. We show that the key features to describe the system are (i) the dependence between the free volume of a sphere and the various coordination…
The hyperuniformity concept provides a unified means to classify all perfect crystals, perfect quasicrystals, and exotic amorphous states of matter according to their capacity to suppress large-scale density fluctuations. While the…
The microscopic structure of several amorphous substances often reveals complex patterns such as medium- or long-range order, spatial heterogeneity, and even local polycrystallinity. To capture all these features, models usually incorporate…
Chalcogenide perovskites, particularly II-IV ABS3 compounds, are a promising class of materials for optoelectronic applications. However, these materials frequently exhibit instability in two respects: 1) a preference for structures…
Obtaining general relations between macroscopic properties of random assemblies, such as density, and the microscopic properties of their constituent particles, such as shape, is a foundational challenge in the study of amorphous materials.…
Size- and shape- dependent unique properties of the metal halide perovskite nanocrystals make them promising building blocks for constructing various electronic and optoelectronic devices. These unique properties together with their easy…