Related papers: Optical properties of SiC nanotubes: A systematic …
A serial of two dimensional titanium and zirconium trichalcogenides nanosheets MX3 (M=Ti, Zr; X=S, Se, Te) are investigated based on first-principles calculations. The evaluated low cleavage energy indicates that stable two dimensional…
Nanodiamonds (NDs) hosting optically active defects are an important technical material for applications in quantum sensing, biological imaging, and quantum optics. The negatively charged silicon vacancy (SiV) defect is known to fluoresce…
Bulk silicon carbide (SiC) is a very promising material system for bio-applications and quantum sensing. However, its optical activity lies beyond the near infrared spectral window for in-vivo imaging and fiber communications due to a large…
Properties of transition metal (TM) doped single wall (8,0) SiC nanotube is investigated using first principles density functional theory as implemented within quantum espresso code. The properties studied are electronic, optical, and…
The two-dimensional (2D) IV-V semiconductors have attracted much attention due to their fascinating electronic and optical properties. In this work, we predicted three phases of silicon nitrides, denoted $\alpha$-Si$_{2}$N$_{2}$,…
Exciton effects are studied in single-wall boron-nitride (BN) nanotubes. Linear absorption spectra are calculated with changing the chiral index of the zigzag nanotubes. We consider the extended Hubbard model with atomic energies at the…
Four ternary semiconductors with the chalcopyrite structure (BeCN2, BeSiN2, MgCN2, and MgSiN2) were studied using the first principles methods. The structural, electronic, optical and elastic properties were calculated. All these materials…
Semiconducting single-wall carbon nanotubes (s-SWNTs) have proved to be promising material for nanophotonics and optoelectronics. Due to the possibility of tuning their direct band gap and controlling excitonic recombinations in the…
Results of the bond lengths for various chiralities of single-wall carbon carbon nanotubes (SWNTs) (armchair, zigzag and chiral) are obtained. We use modified helical and rotational symmetries to describe the structure of SWNTs and Tersoff…
The geometrical and electronic structures of the 4 {\AA} diameter perfect and deformed (5, 3) single-walled gold nanotube (SWGT) have been studied based upon the density-functional theory in the local-density approximation (LDA). The…
Three single-layer tetragonal silicon carbides (SiC), termed as T1,T2 and T3, are proposed by density functional theory (DFT) computations. Although the three structures have the same topological geometry, they show versatile electronic…
We uncover the fine structure of a silicon vacancy in isotopically purified silicon carbide (4H-$^{28}$SiC) and find extra terms in the spin Hamiltonian, originated from the trigonal pyramidal symmetry of this spin-3/2 color center. These…
Silicon nanowires (SiNWs) attached to a wafer substrate are converted to inversely tapered silicon nanocones (SiNCs). After excitation with visible light, individual SiNCs show a 200-fold enhanced integral band-to-band luminescence as…
A new method of introducing nanopores with spongy morphology during fabrication of size and pitch controlled flexible silicon microwires (SiMWs) in wafer scale is presented using nanosphere lithography technique in addition to metal…
Semiconducting single-walled carbon nanotubes are studied in the diffusive transport regime. The peak mobility is found to scale with the square of the nanotube diameter and inversely with temperature. The maximum conductance, corrected for…
We propose a promising two-dimensional nano-sheet of SiC2 (SiC2-pentagon) consisting of tetrahedral silicon atoms and triple-linked carbon atoms in a fully-pentagon network. The SiC2-pentagon with buckled configuration is more favorable…
We employ first-principles calculations based density-functional-theory (DFT) approach to study electronic properties of partially and fully edge-hydrogenated armchair boron-nitrogen-carbon (BNC) nanoribbons (ABNCNRs), with widths between…
The band gap engineering of group IV semiconductors has not been well explored theoretically and experimentally, except for SiGe. Recently, GeSn has attracted much attention due to the possibility of obtaining a direct band gap in this…
Using ab initio calculations based on density-functional theory we have performed a theoretical investigation of substitutional boron and nitrogen impurities in silicon carbide (SiC) nanoribbons. We have considered hydrogen terminated SiC…
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…