Related papers: Substrate-aware computational design of two-dimens…
We address the problem of predicting the zero-temperature dynamical stability (DS) of a periodic crystal without computing its full phonon band structure. Here we report the evidence that DS can be inferred with good reliability from the…
Only a few of the vast range of potential two-dimensional materials have been isolated or synthesised to date. Typically, 2D materials are discovered by mechanically exfoliating naturally occurring bulk crystals to produce atomically thin…
We explore the use of Si3N4/Si substrates as a substitute of the standard SiO2/Si substrates employed nowadays to fabricate nanodevices based on 2D materials. We systematically study the visibility of several 2D semiconducting materials…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
2D MoS2 attracts increasing attention for its application in flexible electronics and photonic devices. For 2D material optoelectronic devices, light absorption of the molecularly thin 2D absorber would be one of the key limiting factors in…
Self-assembly of ordered nanometer-scale patterns is interesting in itself, but its practical value depends on the ability to predict and control pattern formation. In this paper we demonstrate theoretically and numerically that engineering…
The surface properties of solid-state materials often dictate their functionality, especially for applications where nanoscale effects become important. The relevant surface(s) and their properties are determined, in large part, by the…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
Magnetic materials have been applied in a large variety of technologies, from data storage to quantum devices. The development of 2D materials has opened new arenas for magnetic compounds, even when classical theories discourage their…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
Machine learning for materials discovery has largely focused on predicting an individual scalar rather than multiple related properties, where spectral properties are an important example. Fundamental spectral properties include the phonon…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
Two-dimensional (2D) materials have received a lot of interest over the past decade. Especially van der Waals (vdW) 2D materials, such as transition metal dichalcogenides (TMDCs), and their heterostructures exhibit semiconducting properties…
The combination of data science and materials informatics has significantly propelled the advancement of multi-component compound synthesis research. This study employs atomic-level data to predict miscibility in binary compounds using…
The marriage between a two-dimensional layered material (2DLM) and a complex transition metal oxide (TMO) results in a variety of physical and chemical phenomena that would not have been achieved in either material alone. Interesting recent…
Finding new two-dimensional (2D) materials with novel quantum properties is highly desirable for technological innovations. In this work, we studied a series of metal-organic frameworks (MOFs) with different metal cores and discovered…
Crystal structure prediction (CSP) has proven to be a highly effective route for discovering new materials. Substantial advancements have been made in CSP of inorganic and molecular crystals, while hybrid materials, including metal-organic…
Novel technologies and new materials are in high demand for future energy-efficient electronic devices to overcome the fundamental limitations of miniaturization of current silicon-based devices. Two-dimensional (2D) materials show…
Semiconducting 2D materials, such as transition metal dichalcogenides (TMDs), are emerging in nanomechanics, optoelectronics, and thermal transport. In each of these fields, perfect control over 2D material properties including strain,…
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…