Related papers: Atomistic Modelling of High-Entropy Layered Anodes…
Combining single-layer two-dimensional semiconducting transition metal dichalcogenides (TMDs) with graphene layer in van der Waals heterostructures offers an intriguing means of controlling the electronic properties through these…
Hydrogen-rich compounds are important for understanding the dissociation of dense molecular hydrogen, as well as searching for room temperature Bardeen-Cooper-Schrieffer (BCS) superconductors. A recent high pressure experiment reported the…
Two-dimensional (2D) materials assembled into van der Waals (vdW) heterostructures contain unlimited combinations of mechanical, optical, and electrical properties that can be harnessed for potential device applications. Critically, these…
Enhanced van der Waals (vdW) epitaxy of semiconductors on layered vdW substrate is identified as the formation of dative bonds. For example, despite that NbSe2 is a vdW layered material, first-principles calculations reveal that the bond…
Recent observations of large unconventional spin-orbit torques in van der Waals (vdW) materials are driving intense interest for energy-efficient spintronic applications. A key limitation of ferromagnet (FM)/vdW heterostructures is their…
The charge, spin, and composition degrees of freedom in high-entropy alloy endow it with tunable valence and spin states, infinite combinations and excellent mechanical performance. Meanwhile, the stacking, interlayer, and angle degrees of…
Proper inclusion of van der Waals (vdW) interactions in theoretical simulations based on standard density functional theory (DFT) is crucial to describe the physics and chemistry of systems such as organic and layered materials. Many…
In this work, the transport of tunnel field-effect transistor (TFET) based on vertically stacked hereto-structures from 2D transition metal dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. WTe2-MoS2…
TMDs are a new family of 2D materials with features that make them appealing for potential applications in nanomaterials science and engineering. Although, the edges of the 2D TMDs show excellent electrocatalytic performance, their basal…
High-entropy alloys (HEAs) are a new class of materials constructed from multiple principal elements statistically arranged on simple crystallographic lattices. Due to the large amount of disorder present, they are excellent model systems…
Recent reports on machine learning (ML) and machine vision (MV) devices have demonstrated the potentials of 2D materials and devices. Yet, scalable 2D devices are being challenged by contact resistance and Fermi Level Pinning (FLP), power…
Many recent advances in our understanding of two-dimensional (2D) electron systems stem from van der Waals (vdW) heterostructures. The assembly process relies on the weak bonding across interfaces between layered vdW compounds, making it…
Stacked van der Waals (vdW) heterostructures where semi-conducting two-dimensional (2D) materials are contacted by overlayed graphene electrodes enable atomically-thin, flexible electronics. We use first-principles quantum transport…
Low power consumption in both static and dynamic modes of operation is a key requirement in modern, highly scaled nanoelectronics. Tunneling field-effect transistors (TFETs) that exploit direct band-to-band tunneling of charges and exhibit…
Multiferroic van der Waals (vdW) heterostrucutres offers an exciting route towards novel nanoelectronics and spintronics device technology. Here we investigate the electronic and transport properties of multiferroic vdW heterostructure…
For years, solution processing has provided a versatile platform to extend the applications of transition metal dichalcogenides (TMDs) beyond those achievable with traditional preparation methods. However, existing solution-based synthesis…
The natural van der Waals heterostructure 4H$_b$-TaS$_2$ composed of alternating 1T- and 1H-TaS$_2$ layers serves as a platform for investigating the electronic correlations and layer-dependent properties of novel quantum materials. The…
The concept of alloy engineering has emerged as a viable technique towards tuning the bandgap as well as engineering the defect levels in two-dimensional transition metal dichalcognides (TMDC). Possibility to synthesize these ultrathin TMDC…
Based on the van der Waals density functional theory (vdW-DFT)+U scheme, we carry out the ab initio molecular dynamics (AIMD) study of the interaction dynamics for H$_{2}$ impingement against the stoichiometric PuO$_{2}$(111), the reduced…
Like silicon-based semiconductor devices, van der Waals heterostructures will require integration with high-K oxides. This is needed to achieve suitable voltage scaling, improved performance as well as allowing for added functionalities.…