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We show that the optical and electronic properties of nanocrystalline silicon can be efficiently tuned using impurity doping. In particular, we give evidence, by means of ab-initio calculations, that by properly controlling the doping with…
Si nanocrystals have been extensively studied because of their novel properties and their potential applications in electronic, optoelectronic, photovoltaic, thermoelectric and biological devices. These new properties are achieved through…
The structural control of silicon nanocrystals is an important technological problem. Typically a distribution of nanocrystal sizes and shapes emerges under the uncontrolled aggregation of smaller clusters. The aim of this computational…
The structural, electronic and optical properties of Si nanocrystals of different size and shape, passivated with hydrogens, OH groups, or embedded in a SiO2 matrix are studied. The comparison between the embedded and free, suspended…
A density functional theory study of the structural and electronic properties and relative stability of fluorinated sp3 silicon nanotubes and their corresponding silicon nanowires built along various crystallographic orientations is…
We introduce a general method which allows reconstruction of electronic band structure of nanocrystals from ordinary real-space electronic structure calculations. A comprehensive study of band structure of a realistic nanocrystal is given…
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,…
Nanocrystalline materials exhibit properties that can differ substantially from those of their single crystal counterparts. As such, they provide ways to enhance and optimise their functionality for devices and applications. Here we report…
Through molecular dynamics simulations considering thermal vibration of surface atoms, ionic behaviors in concentrated NaCl solutions confined between discretely charged silicon surfaces have been investigated. The electric double layer…
The preferred location of boron and phosphorus in oxidized free-standing Si nanoparticles was investigated using a first-principles density functional approach. The calculated formation energies indicate that P should segregate to the…
In this paper we review the theory of silicon nanowires. We focus on nanowires with diameters below 10 nm, where quantum effects become important and the properties diverge significantly from those of bulk silicon. These wires can be…
Single-crystalline silicon is well known to be a poor thermoelectric material due to its high thermal conductivity. Most excellent research has focused on ways to decrease its thermal conductivity while retaining acceptably large power…
A convenient method has been developed to thin electron beam fabricated Silicon nanopillars under controlled surface manipulation by transforming the surface of the pillars to an oxide shell layer followed by the growth of sacrificial…
Strain has a crucial effect on the optical and electronic properties of nanostructures. We calculate the atomistic strain distribution in silicon nanocrystals up to a diameter of 3.2 nm embedded in an amorphous silicon dioxide matrix. A…
The absorption and emission spectra of silicon nanocrystals up to 1 nm diameter including geometry optimization and the many-body effects induced by the creation of an electron-hole pair have been calculated within a first-principles…
Demonstrating the quantum-confined Stark effect (QCSE) in silicon nanocrystals (NCs) embedded in oxide has been rather elusive, unlike the other materials. Here, the recent experimental data from ion-implanted Si NCs is unambiguously…
Recent work on atomic-precision dopant incorporation technologies has led to the creation of both boron and aluminum $\delta$-doped layers in silicon with densities above the solid solubility limit. We use density functional theory to…
A new real space quantum mechanical approach with local field effects included is applied to the calculation of the optical properties of silicon nanocrystals. Silicon ellipsoids are studied and the role of surface polarization is discussed…
The electronic structure of nanocylinder without and with a small perturbation is investigated with the help of calculation of the local density of states. A continuum gauge field-theory model is used for this purpose. In this model, Dirac…
In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Co doped ZnO nanowires. We find that in the absence of passivation on the nanowire…