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With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
The spectroscopic characteristics of systems with adsorbed d impurities on noble metal surfaces should depend on the number and geometric arrangement of the adsorbed atoms and also on their d band filling. Recent experiments using scanning…
Quantum size effects in armchair graphene nano-ribbons (AGNR) with hydrogen termination are investigated via density functional theory (DFT) in Kohn-Sham formulation. "Selection rules" will be formulated, that allow to extract…
The design and fabrication of a metal-dielectric-metal absorber that achieves strong absorption from the ultraviolet (UV) to the near-infrared (near-IR) spectrum are presented. The proposed nanostructure consists of a periodic titanium (Ti)…
Graphene nanoribbons (GNRs) are one-dimensional (1D) structures that exhibit a rich variety of electronic properties1-17. Therefore, they are predicted to be the building blocks in next-generation nanoelectronic devices. Theoretically, it…
Silicon nitride (SiN) has emerged as a promising platform for integrated nonlinear photonics because of its low propagation loss, wide transparency window, and CMOS compatibility. Nonlinear processes arising from photon-electron…
We use ab intio density functional theory to investigate the adsorption properties of acetylsalicylic acid or aspirin on a (10, 0) carbon nanotube (CNT) and a (8, 0) triazine-based graphitic carbon nitride nanotube (CNNT). It is found that…
Phosphorene, a recently fabricated two dimensional puckered honeycomb structure of phosphorus, showed promising properties for applications of nano-electronics. In this work, we report our findings of chemical scissors effects on…
By combining experimental techniques with ab-initio density functional theory calculations, we describe the Si/Ag(111) two-dimensional system in terms of a sp2-sp3 crystalline form of silicon characterized by a vertically distorted…
Doping of Si using the scanning probe hydrogen depassivation lithography technique has been shown to enable placing and positioning small numbers of P atoms with nanometer accuracy. Several groups have now used this capability to build…
We predict from DFT based electronic structure calculations that a monolayer made up of Carbon and Arsenic atoms, with a chemical composition (CAs3) forms an energetically and dynamically stable system. The optimized geometry of the…
We present a theory to study gas molecules adsorption on armchair graphene nanoribbons (AGNRs) by applying the results of \emph{ab} \emph{initio} calculations to the single-band tight-binding approximation. In addition, the effect of edge…
Sodium-ion batteries (SIBs) have attracted a great deal of attention as potential low-cost energy storage alternatives to Lithium-ion batteries (LIBs) due to the intrinsic safety and great abundance of sodium on Earth. For developing…
We investigate the temperature-dependent deposition of nickelocene (NiCp$_2$) molecules on a single crystal Au(111) substrate, revealing distinct adsorption behaviors and structural formations. At low temperatures (4.2 K), individual…
Silicon carbide (SiC) is a promising platform for scalable quantum technologies owing to its well-established, wafer-scale industrial processing. SiC also hosts a variety of optically active color centres including the nitrogen vacancy…
Electron stimulated desorption of cyclopentene from the Si(100)-2x1 surface is studied experimentally with cryogenic UHV STM and theoretically with transport, electronic structure, and dynamical calculations. Unexpectedly for a saturated…
With the help of our recently developed massively parallel DGDFT (Discontinuous Galerkin Density Functional Theory) methodology, we perform large-scale Kohn-Sham density functional theory calculations on phosphorene nanoribbons with…
The nature of Na ion distribution, diffusion path, and the spin structure of $P2$-type Na$_2$Ni$_2$TeO$_6$ with a Ni honeycomb network has been explored. The nuclear density distribution of Na ions reveals a 2D chiral pattern within Na…
A few-layer black phosphorene has recently gained significant interest in the scientific community. In this paper, we consider several polymorphs of phosphorene nanoribbons (PNRs) and employ deformation potential theory within the effective…
First-principles and semi-empirical tight binding calculations were performed to understand the adsorption of oxygen on the surface of two dimensional (2D) and zigzag stanene nano-ribbons. The intrinsic spin-orbit interaction is considered…