Browsing Yayın Koleksiyonu by Title
Now showing items 1-20 of 221
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An ab initio constant-pressure study of pressure-induced phase transition of MgSe
(EDP SCIENCES S A, 2008)We study the pressure-induced phase transition of MgSe using a constant-pressure ab initio technique and. find that the rocksalt-structured MgSe transforms into a FeSi-type structure. Furthermore, we. find that this phase ... -
Ab Initio Molecular Dynamics Simulation of Pressure-Induced Phase Transition in MgS
(MAIK NAUKA/INTERPERIODICA/SPRINGER, 2017)Pressure-induced phase transition in MgS is studied using a constant pressure ab initio molecular dynamics method, and a solid evidence of existence of its high-pressure phase is provided. As predicted by total energy ... -
Ab initio molecular dynamics study of pressure-induced phase transformation in KCl
(ELSEVIER SCIENCE BV, 2010)We carry out an ab initio constant pressure molecular dynamics technique to study the pressure-induced phase transition in KCl. A phase transformation from the rocksalt structure to the CsCl type structure is successfully ... -
Ab initio/DFT calculations of tert-butyl ammonium salt of O,O '-dibornyl dithiophosphate
(PERGAMON-ELSEVIER SCIENCE LTD, 2014)O,O'-dibornyl dithiophosphate has been synthesized by the reaction of P2S5 and borneol in toluene. Fourier Transform Infrared spectra (FT-IR) of the title compound are measured. The molecular geometry, vibrational frequencies, ... -
Analysis of current conduction mechanism in CZTSSe/n-Si structure
(SPRINGER, 2018)In this study, Cu2ZnSn(S,Se)(4) (CZTSSe) thin films were deposited by the single step thermal evaporation process using the sintered powder of CZTSSe on soda lime glass (SLG) and Si wafer substrates. The structural, optical, ... -
Analysis of vibrational spectra of 2 and 3-methylpiperidine based on density functional theory calculations
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)The experimental and theoretical vibrational spectra of 2 and 3-methylpiperidine (abbreviated as 2-MP and 3-MP) were studied. The FT-Infrared spectra of 2-MP and 3-MP molecules were recorded in the liquid phase. The ... -
Anomalous temperature dependence of the electrical resistivity in In0.17Ga0.83N
(PERGAMON-ELSEVIER SCIENCE LTD, 2009)Resistivity and Hall effect measurements on n-type undoped In0.17Ga0.83N alloy grown by metalorganic vapor phase epitaxy (MOVPE) technique were carried out as a function of temperature (15-350 K). In0.17Ga0.83N alloy is ... -
The change in the electrical transport mechanism from the grain boundary conduction to the nearest-neighbor hopping conduction in SnO2
(SPRINGER, 2011)The electrical conductivity measurements on SnO2 over a wide range of temperatures were performed. The results provided experimental evidence for a transition from the grain boundary (GB) conduction at high temperatures ... -
Characterization of GZO thin films fabricated by RF magnetron sputtering method and electrical properties of In/GZO/Si/Al diode
(SPRINGER, 2019)The main focus of this work is the structural and optical characterization of Ga-doped ZnO (GZO) thin film and determination of the device behavior of In/GZO/Si/Al diode. GZO thin films were deposited by RF magnetron ... -
Charge transfer through amino groups-small molecules interface improving the performance of electroluminescent devices
(ELSEVIER SCIENCE BV, 2016)A carboxylic group functioned charge transporting was synthesized and self-assembled on an indium tin oxide (ITO) anode. A typical electroluminescent device [modified ITO/TPD (50 nm)/Alq(3) (60 nm)/LiF (2 nm)/(120 nm)] was ... -
Comparing of the host-guest interaction in the Hofmann-1,10-diaminodecane and Hofmann-1,12-diaminododecane-type clathrates
(SPRINGER, 2010)M(1,12-diaminododecane)Ni(CN)4.G (M = Co, Ni or Cd; G = chlorobenzene; 1,2-; 1,3- or 1,4- dichlorobenzene) clathrates were prepared in powder form for the first time and their infrared spectra were reported and then compared ... -
Comparison of experimental and density functional study on the molecular structure, infrared and Raman spectra and vibrational assignments of 6-chloronicotinic acid
(PERGAMON-ELSEVIER SCIENCE LTD, 2008)The experimental and theoretical study on the structures and vibrations of 6-chloronicotinic acid (6-CNA, C(6)H(4)ClNO(2)) are presented. The Fourier transform infrared spectra (4000-50cm(-1)) and the Fourier transform ... -
Computational investigations of mechanic, electronic and lattice dynamic properties of yttrium based compounds
(WORLD SCIENTIFIC PUBL CO PTE LTD, 2018)Electronic, mechanic and lattice dynamic properties of yttrium-based compounds, X3Y, where X = Pd, Pt and Rh were investigated using the density functional theory. The electronic band calculations demonstrated that X3Y ... -
Computational investigations of mechanical and dynamical properties of gold-based compounds (X3Au, X = Ti, Zr and V)
(ELSEVIER SCIENCE BV, 2018)The structural, elastic, electronic and phonon properties of X3Au (X = Ti, Zr and V) compounds in the A15 structure were obtained in the framework of the density functional theory (DFT) within the generalized gradient ... -
Construction of self-assembled vertical nanoflakes on CZTSSe thin films
(IOP PUBLISHING LTD, 2019)Cu2ZnSn(S, Se)(4) (CZTSSe) is a promising alternative absorber material to achieve high power conversion efficiencies, besides its property of involving low-cost and earth-abundant elements when compared to Cu(In, Ga) Se-2 ... -
Contributions of impurity band and electron-electron interactions to magnetoconductance in AlGaN
(TAYLOR & FRANCIS LTD, 2010)Low temperature electrical measurements of conductivity, the Hall effect and magnetoconductance were performed on a degenerate AlGaN sample. The sample exhibited negative magnetoconductance at low magnetic fields and low ... -
Crossover from Nearest-Neighbor Hopping Conduction to Efros-Shklovskii Variable-Range Hopping Conduction in Hydrogenated Amorphous Silicon Films
(JAPAN SOC APPLIED PHYSICS, 2009)We presented the results of optical and electrical studies of the properties of hydrogenated amorphous silicon (a-Si H) film which was prepared by hot wire method. Using transmittance measurements, the dielectric constant ... -
CZTSSe thin films fabricated by single step deposition for superstrate solar cell applications
(SPRINGER, 2019)The focus of this study is the characterization of Cu2ZnSn(S,Se)(4) (CZTSSe) thin films and fabrication of CZTSSe solar cell in superstrate configuration. In this work, superstrate-type configuration of glass/ITO/CdS/CZTSSe/Au ... -
Density functional theory studies on 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone
(ELSEVIER SCIENCE BV, 2011)The optimized molecular structure, vibrational frequencies, corresponding vibrational assignments of 2,5-bis(4-hydroxy-3-methoxybenzylidene)cyclopentanone (BHMBC) have been investigated by using density functional theory ...
