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Hybrid two-dimensional (2D) materials have attracted increasing interest as platforms for tailoring electronic properties through interfacial design. Very recently, a novel hybrid 2D material termed glaphene, which combines monolayers of 2D…
CO$_2$ capture using carbon-based materials, particularly graphene and graphene-like materials, is a promising strategy to deal with CO$_2$ emissions. However, significant gaps remain in our understanding of the molecular-level interaction…
The recent synthesis of MoSi2N4 material, along with theoretical predictions encompassing the entire family of chemical analogs, has opened up a new array of low-dimensional materials for a diverse range of optoelectronics and photovoltaics…
The next frontier in photonics will rely on the synergistic combination of disparate material systems. One unique organic molecule is azobenzene. This molecule can reversibly change conformations when optically excited in the blue…
Lieb lattice, a two-dimensional edge-depleted square lattice, has been predicted to host various exotic electronic properties due to its unusual band structure, i.e., Dirac cone intersected by a flat band (Dirac-flat bands). Until now,…
Sorption of gases in micro- and mesoporous materials is typically interpreted on the basis of idealized structural models where real structure effects such as defects and disorder are absent. For covalent organic frameworks (COFs)…
The finding of superconductivity in Ba0.6K0.4Fe2As2 put the attention on the investigation of compounds that crystallize with ThCr2Si2 structure type such as AT2X2 (A = alkali/ alkaline earth/ rare earth element; T = transition metal and X…
In this study, based on density functional theory (DFT), we propose a new branch of pseudo-fullerenes which contain triple bonds with sp hybridization. We should call these new nanostructures fullerynes, according to IUPAC. We present four…
Recently, the superconductivity in a metal-organic framework (MOF) has been discovered for the first time in copper(II) benzenehexathiolate ([Cu$_3$(C$_6$S$_6$)]$_n$, Cu-BHT). The Cu atoms form a two-dimensional perfect Kagome lattice,…
Density-functional based tight-binding is a powerful method to describe large molecules and materials. Metal-Organic Frameworks (MOFs), materials with interesting catalytic properties and with very large surface areas have been developed…
Relative to conventional wet-chemical synthesis techniques, on-surface synthesis of organic networks in ultrahigh vacuum has few control parameters. The molecular deposition rate and substrate temperature are typically the only synthesis…
A new iron-oxychalcogenide (CaO)(FeSe) was obtained which crystallizes in the orthorhombic space group Pnma (No. 62) with a = 5.9180(12) {\AA}, b = 3.8802(8) {\AA}, c = 13.193(3) {\AA}. The unique structure of (CaO)(FeSe) is built up of a…
Sequential infiltration synthesis (SIS) provides an original strategy to grow inorganic materials by infiltrating gaseous precursors in polymeric films. Combined with micro-phase separated nanostructures resulting from block copoly-mer…
Accurate modeling of electronic and structural properties of organic molecule-metal interfaces are challenging problems because of the complicated electronic distribution of molecule and screening of charges at the metallic surface. This is…
Large-area single-crystal surface structures were successfully prepared on Cu(111) substrate with boron deposition, which is critical for prospective applications. However, the proposed borophene structures do not match the scanning…
Novel low-band-gap copolymer oligomers are proposed on the basis of density functional theory (DFT) quantum chemical calculations of photophysical properties. These molecules have an electron donor-accepter (D-A) architecture involving…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…
In the last decade, a large number of studies at the experimental level in electrochemical systems for energy storage devices have been performed. However, theoretical approaches are highly desirable to understand the physicochemical…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
Varying the amounts of silicon and carbon, different composites have been prepared by ball milling of Si, Ni$_{3.4}$Sn$_4$, Al and C. Silicon and carbon contents are varied from 10 to 30 wt.% Si, and 0 to 20 wt.% C. The microstructural and…