Related papers: Engineering Point Defects in MoS2 for Tailored Mat…
Understanding elementary mechanisms behind solid-state phase transformations and reactions is the key to optimizing desired functional properties of many technologically relevant materials. Recent advances in scanning transmission electron…
Quality assurance is crucial in the smart manufacturing industry as it identifies the presence of defects in finished products before they are shipped out. Modern machine learning techniques can be leveraged to provide rapid and accurate…
Two-dimensional (2D) materials and heterostructures exhibit unique physical properties, necessitating efficient and accurate characterization methods. Leveraging advancements in artificial intelligence, we introduce a deep learning-based…
Chalcogen vacancies in transition metal dichalcogenides are widely acknowledged as both donor dopants and as a source of disorder. The electronic structure of sulphur vacancies in MoS2 however is still controversial, with discrepancies in…
The manipulation of two-dimensional materials via their dielectric environment offers novel opportunities to control electronic as well as optical properties and allows to imprint nanostructures in a non-invasive way. Here we asses the…
With reduced degrees of freedom, structural defects are expected to play a greater role in two-dimensional materials in comparison to their bulk counterparts. In particular, mechanical strength, electronic properties, and chemical…
Two-dimensional transition metal dichalcogenides (TMDCs) are promising materials for next-generation optoelectronic devices, yet their implementation is hindered by limited sample stability and challenges in forming reliable electrical…
We provide a comprehensive analysis of the prominent tight-binding (TB) models for transition metal dichalcogenides (TMDs) available in the literature. We inspect the construction of these TB models, discuss their parameterization used and…
We present a Semiempirical Pseudopotential Method for accurately computing the band structures and Bloch states of monolayer transition-metal dichalcogenides (TMDCs), including MoS2, MoSe2, WS2, and WSe2. Our approach combines local and…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…
Accurate predictions of the failure progression of structural materials is critical for preventing failure-induced accidents. Despite considerable mechanics modeling-based efforts, accurate prediction remains a challenging task in…
Transition metal dichalcogenides (TMDCs) have attracted significant attention for optoelectronic, photovoltaic and photoelectrochemical applications. The properties of TMDCs are highly dependent on the number of stacked atomic layers, which…
The presence of defects in transition metal dichalcogenides (TMDs) can lead to dramatic local changes in their properties which are of interest for a range of technologies including quantum security devices, hydrogen production, and energy…
The adsorption of carbon-conjugated molecules represents an established route to tune the electronic and optical properties of transition metal dichalcogenide (TMDC) monolayers. Here, we demonstrate from first principles that such a…
Transition metal dichalcogenides (TMDs), particularly monolayer MoS2, have received increased attention in materials science and have been exploited in diverse applications from photonics to catalysis. Defects in TMDs play a crucial role in…
Computational virtual high-throughput screening (VHTS) with density functional theory (DFT) and machine-learning (ML)-acceleration is essential in rapid materials discovery. By necessity, efficient DFT-based workflows are carried out with a…
Topological defects (TDs) are crucial for understanding important physical properties of crystalline materials including mechanical failure, ion transport, and two-dimensional melting. This concept has not translated to disordered materials…
Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…
Large language models (LLMs) such as generative pretrained transformers (GPTs) have shown potential for various commercial applications, but their applicability for materials design remains underexplored. In this article, we introduce…
We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS$_2$ employing density functional theory (DFT) calculations. We develop a procedure for…