Related papers: A Two-Dimensional Metal-Organic Framework on Super…

Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…

Ultrathin lateral heterostructures of monolayer MoS2 and WS2 have successfully been realized with the metal-organic chemical vapor deposition method. Atomic-resolution HAADF-STEM observations have revealed that the junction widths of…

Ferroelectricity, band topology, and superconductivity are respectively local, global, and macroscopic properties of quantum materials, and understanding their mutual couplings offers unique opportunities for exploring rich physics and…

Most recently, Cu-hexahydroxybenzene MOF was for the time experimentally realized, through a kinetically controlled approach. Cu-HHB belongs to the family of conductive MOFs with a chemical formula of M3(C6X6)2(X=NH, O, S). Motivated by the…

2D materials with nontrivial energy bands are highly desirable for exploring various topological phases of matter, as low dimensionality opens unprecedented opportunities for manipulating the quantum states. Here, it is reported that…

The coexistence and competition of superconductivity and magnetism can lead to a variety of rich physics and technological applications. Recent discovery of atomic-layer superconductors and self-assembly of magnetic molecules on solid…

We report a first-principle theoretical study of a monolayer-thick lateral heterostructure (LH) joining two different transition metal dichalcogenides (TMDC): NbS2 and WSe2. The NbS2//WSe2 LH can be considered a prototypical example of a…

We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response…

Building on discoveries in graphene and two-dimensional (2D) transition metal dichalcogenides, van der Waals (VdW) layered heterostructures - stacks of such 2D materials - are being extensively explored with resulting new discoveries of…

The vertical stacking of van der Waals (vdW) materials introduces a new degree of freedom to the research of two-dimensional (2D) systems. The interlayer coupling strongly influences the band structure of the heterostructures, resulting in…

Two-dimensional (2D) materials have attracted a great deal of interest in recent years. This family of materials allows for the realization of versatile electronic devices and holds promise for next-generation (opto)electronics. Their…

We have investigated the impact of toxic N2O gas upon structural and electronic properties of 2D MoSe2 monolayer using DFT approach. In this work, as a result of N2O gas absorption, charge transfer, band gap and density of states (DOS) are…

Two-dimensional (2D) materials have disrupted materials science due to the development of van der Waals technology. It enables the stacking of ultrathin layers of materials characterized by vastly different electronic structures to create…

Luminescent metal-organic frameworks (LMOFs) are promising materials for organic light-emitting diode (OLED) alternatives to silicate-based LEDs due to their tuneable structure and programmability. Yet, the 3D nature of LMOFs creates…

We demonstrate that it is possible to rationally incorporate both an isolated flat band, and the physics of zero dimensions (0D), one dimension (1D), and two dimensions (2D) in a single 2D material. Such unique electronic properties are…

Two-dimensional materials and their heterostructures have opened up new possibilities for magnetism at the nanoscale. In this study, we utilize first-principles simulations to investigate the structural, electronic, and magnetic properties…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

Two-dimensional (2D) transition-metal dichalcogenide (TMD) MX$_2$ (M = Mo, W; X= S, Se, Te) possess unique properties and novel applications. In this work, we perform first-principles calculations on the van der Waals (vdW) stacked MX$_2$…

Integration of two-dimensional (2D) van der Waals (vdWs) materials with non-2D materials to realize mixed-dimensional heterostructures has potential for creating functional devices beyond the reach of existing materials and has long been a…

Interplay of crystal symmetry, strong spin$-$orbit coupling (SOC), and many-body interactions in low dimensional materials provides a fertile ground for the discovery of unconventional electronic and magnetic properties and versatile…