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Achieving deterministic control over the properties of low-dimensional materials with nanoscale precision is a long-sought goal. Mastering this capability has a transformative impact on the design of multifunctional electrical and optical…

In the field of atomically thin 2D materials, oxides are relatively unexplored in spite of the large number of layered oxide structures amenable to exfoliation. There is an increasing interest in ultra-thin film oxide nanostructures from…

The work function is the parameter of greatest interest in many technological applications involving charge exchange mechanisms at the interface. The possibility to produce samples with a controlled work function is then particularly…

Next-generation electronics calls for new materials beyond silicon for increased functionality, performance, and scaling in integrated circuits. Carbon nanotubes and semiconductor nanowires are at the forefront of these materials, but have…

Two-dimensional (2D) materials and Transition Metal Dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor properties for engineering applications, alloying strategies used for bulk metals in the last century…

The unique optical and electronic properties of two-dimensional transition metal dichalcogenides (2D TMDs) make them promising materials for applications in (opto-)electronics, catalysis and more. Specifically, alloys of 2D TMDs have broad…

Semiconducting two-dimensional (2D) transition metal dichalcogenides (TMDs) are considered a key materials class to scale microelectronics to the ultimate atomic level. The robust quantum properties in TMDs also enable new device concepts…

While 2D materials have enormous potential for future device technologies, many challenges must be overcome before they can be deployed at an industrial scale. One of these challenges is identifying the right semiconductor/insulator…

The oxygen stoichiometry is an essential key to tune functional properties of advanced oxide materials and thus has motivated numerous studies of the oxygen off-stoichiometry diagram, with the aim to determine and control structural,…

Transition metal di-iodides such as FeI2, NiI2 and CoI2 are an emerging class of 2D magnets exhibiting rich and diverse magnetic behaviour, but their study at the monolayer limit has been severely hindered by fabrication challenges due to…

Chalcogen vacancies are considered to be the most abundant point defects in two-dimensional (2D) transition-metal dichalcogenide (TMD) semiconductors, and predicted to result in deep in-gap states (IGS). As a result, important features in…

Electronic and topological properties of materials are derived from the interplay between crystalline symmetry and dimensionality. Simultaneously introducing 'forbidden' symmetries via quasiperiodic ordering with low-dimensionality into a…

We present a comprehensive first-principles study of the electronic structure of 51 semiconducting monolayer transition metal dichalcogenides and -oxides in the 2H and 1T hexagonal phases. The quasiparticle (QP) band structures with…

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…

In this study, the structural, electronic and vibrational properties of thinnest possible Cadmium crystal are investigated by performing first-principle calculations. Total energy optimization and dynamic stability calculations reveal that…

Two-dimensional (2D) nanomaterials derived from non-van der Waals solids are promising due to their fantastic physical and chemical properties, but it remains challenging to obtain 2D atomic laminates with high stability owing to the strong…

Titanium dioxide (TiO2) is a wide band gap semiconducting material which is promising for photocatalysis. Here we present first-principles calculations to study the pressure dependence of structural and electronic properties of two TiO2…

Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…

The recent discovery of superconductivity in La3Ni2O7-{\delta} under high pressure with a transition temperature around 80 K has sparked extensive experimental and theoretical efforts. Several key questions regarding the pairing mechanism…

2D materials are emerging as promising nanomaterials for applications in energy storage and catalysis. In the wet chemical synthesis of MXenes, these 2D transition metal carbides and nitrides are terminated with a variety of functional…