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Silicene, the two-dimensional (2D) allotrope of silicon has very recently attracted a lot of attention. It has a structure that is similar to graphene and it is theoretically predicted to show the same kind of electronic properties which…
Silicon nanostructuring imparts unique material properties including antireflectivity, antifogging, anti-icing, self-cleaning, and/or antimicrobial activity. To tune these properties however, a good control over features size and shape is…
Structural hierarchy is found in myriad biological systems and has improved man-made structures ranging from the Eiffel tower to optical cavities. Hierarchical metamaterials utilize structure at multiple size scales to realize new and…
Since the discovery of graphene, intensive efforts have been made in search of novel two-dimensional (2D) materials. Decreasing the materials dimensionality to their ultimate thinness is a promising route to unveil new physical phenomena,…
Isolated oxygen impurities and fully oxidized structures of four stable two-dimensional (2D) SiS structures are investigated by {\em ab initio} density functional calculations. Binding energies of oxygen impurities for all the four 2D SiS…
The interaction of hydrogen and metals continues to be industrially relevant and is a critical part of creating and supporting a safety case for nuclear reactor operation. In the present work, we explore hydrogen storage and hydride…
Tetragonal InSeI is an interesting low-dimensional metal chalcohalide due to its composition and anisotropic crystal structure composed of helical chains, which give rise to optoelectronic properties with potential application in…
Two-dimensional (2D) hexagonal boron nitride (hBN) is a wide-bandgap van der Waals crystal with a unique combination of properties, including exceptional strength, large oxidation resistance at high temperatures and optical functionalities.…
Recently determined atomistic scale structures of near-two dimensional bilayers of vitreous silica (using scanning probe and electron microscopy) allow us to refine the experimentally determined coordinates to incorporate the known local…
Silicene, a new two-dimensional (2D) material has attracted intense research because of the ubiquitous use of silicon in modern technology. However, producing free-standing silicene has proved to be a huge challenge. Until now, silicene…
Lateral in-plane heterostructures enable precise control of electronic properties and quantum effects in 2D materials. However, their periodic synthesis is challenging because it requires precise control to maintain sharp, coherent…
Spider dragline silk is one of the toughest materials known and understanding the hierarchical structure is a critical component in the efforts to connect structure to function. In this paper, we take the first step in elucidating the…
Heusler compounds, in both cubic and hexagonal polymorphs, exhibit a remarkable range of electronic, magnetic, elastic, and topological properties, rivaling that of the transition metal oxides. To date, research on these quantum materials…
We have studied the normal modes of hydrogenated and oxidized silicon nanocrystals, namely SiH4 (silan), H2SiO (silanon), Si10H16 and Si10H14O. The small clusters (SiH4 and H2SiO) have been used for convergence tests and their bondlengths…
Silicon carbide (SiC) has great potential for optomechanical applications due to its outstanding optical and mechanical properties. However, challenges associated with SiC nanofabrication have constrained its adoption in optomechanical…
We compare, through first-principles pseudopotential calculations, the structural, electronic and optical properties of different size silicon nanoclusters embedded in a SiO2 crystalline or amorphous matrix, with that of free-standing,…
While performing molecular dynamics simulations of a simple monatomic liquid, we observed the crystallization of a material displaying octagonal symmetry in its simulated diffraction pattern. Inspection of the atomic arrangements in the…
Point defects in silicon carbide (SiC), particularly the negatively-charged silicon vacancy ($\mathrm{V_{Si}^{-}}$) in 4H-SiC, are leading candidates for scalable quantum technologies due to their favorable spin-optical properties and…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
The inherently weak chiroptical responses of natural materials limit their usage for controlling and enhancing chiral light-matter interactions. Recently, several nanostructures with subwavelength scale dimensions were demonstrated, mainly…