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The silicon/silicon dioxide (Si/SiO2) interface plays a crucial role in the performance, cost, and reliability of most modern microelectronic devices, from the basic transistor to flash memory, digital cameras, and solar cells. Today the…
We have performed an approximate ab initio calculation of vibrational properties of hydrogenated amorphous silicon (a-Si:H) using a molecular dynamics method. A 216 atom model for pure amorphous silicon (a-Si) has been employed as a…
Hf silicate films (HfO_2)_{0.25}(SiO_2)_{0.75} with thicknesses in the range 4-20 nm were grown on silicon substrate by atomic layer deposition at 350 deg.C.The Hf distributions in as-grown and 800 deg.C annealed films were investigated by…
The adsorption of a collagen fragment on both a hydrophobic, hydrogen-terminated and a hydrophilic, natively oxidised Si surface is investigated using all-atom molecular dynamics. While favourable direct protein-surface interactions via…
Silicon together with its native oxide SiO$_2$ was recognized as an outstanding material system for the semiconductor industry in the 1950s. In state-of-the-art device technology, SiO$_2$ is widely used as an insulator in combination with…
Photonic band structure of metal-dielectric and semiconductor-dielectric layered structures are studied in the presence of a strong absorption. It is shown that absorption can enlarge some gaps by as much as 50%.
Molecular hydrogen in silicon has been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 300 to 900 K. Interatomic…
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,…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…
High quality optical thin film materials form a basis for on-chip photonic micro- and nano-devices, where several photonic elements form an optical circuit. Their realization generally requires the thin film to have a higher refractive…
Electronic properties of graphene oxides enriched by the strong chemical bondings are investigated using first-principle calculations. They are very sensitive to the changes in the number of graphene layer, stacking configuration, and…
Ion assisted deposition (IAD) has been investigated for the growth of GaN, and the resulting films studied by x-ray diffraction and absorption spectroscopy and by transmission electron microscopy. IAD grown stoichiometric GaN consists of…
Hydrogenation of graphene on the \alpha-quartz (0001) SiO_2 substrate is studied, considering different surface terminations in order to take into account the amorphic nature of the material. Our ab initio calculations show that the…
Silicon photonics in conjunction with complementary metal-oxide-semiconductor (CMOS) fabrication has greatly enhanced the development of integrated optical phased arrays. This facilitates a dynamic control of light in a compact form factor…
Electrical and optical properties of amorphous vanadium oxide thin films obtained by electrochemical anodic oxidation are studied. It is shown that under cathodic polarization the hydrogen insertion into vanadium oxide from an electrolyte…
Because of its low-cost, silicon is the standard material for photovoltaic conversion. Yet, its band-edge absorption spectrum is narrower than the spectrum of the solar radiation, which reduces its conversion efficiency. In this paper, it…
Vacuum-ultraviolet (VUV) photoabsorption spectra were recorded of the $A\,{}^2\Sigma^+(v'=0)\leftarrow{}X\,{}^2\Pi(v''=0)$, $D\,{}^2\Sigma^-(v'=0)\leftarrow{}X\,{}^2\Pi(v''=0)$ and $D\,{}^2\Sigma^-(v'=1)\leftarrow{}X\,{}^2\Pi(v''=0)$ bands…
The study uses AACVD technology with nitrogen carrier gas to make AZO thin films through which it determines structural, optical, and morphological changes from 0 to 20 percent aluminum doping. The depositions took place at 400 degrees…
We use ab initio simulations to study the static and dynamic properties of a sodium borosilicate liquid with composition 3Na_2O-B_2O_3-6SiO_2, i.e. a system that is the basis of many glass-forming materials. In particular we focus on the…
Recent experiments on the silicon terminated $3\times 2$ SiC(100) surface indicated an unexpected metallic character upon hydrogen adsorption. This effect was attributed to the bonding of hydrogen to a row of Si atoms and to the…