• Applied Science and Convergence Technology
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• v.26 no.3
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• pp.43-46
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• 2017

Aluminum-doped ZnO (AZO) thin films were deposited by atomic layer deposition (ALD) with respect to the Al doping concentrations. In order to explain the chemical stability and electrical properties of the AZO thin films after hydrogen peroxide ($H_2O_2$) solution immersion treatment at room temperature, we investigated correlations between the electrical resistivity and the electronic structure, such as chemical bonding state, conduction band, band edge state below conduction band, and band alignment. Al-doped at ~ 10 at % showed not only a dramatic improvement of the electrical resistivity but also excellent chemical stability, both of which are strongly associated with changes of chemical bonding states and band edge states below the conduction band.

• Journal of the Semiconductor & Display Technology
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• v.20 no.4
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• pp.125-129
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• 2021

We investigated the electronic property and atomic structure for chalcopyrite (CH) Al_xGa_1-xAs semiconductor by using first-principles FPLMTO method. The CH-Al_xGa_1-xAs exhibits a p-type semiconductor with a direct band-gap. For low Al concentration unoccupied hole-carriers are induced, but for high Al concentration it is formed a localized bonding or anti-bonding state below Fermi level. The hybridization of Al(3s)-Ga(4s, or 4p) is larger than that of Al(3s)-As(4s, or 4p). And the Al film on As-terminated surface, Al/AsGa(001), is more energetically favorable one than that on Ga-terminated (001) surface. Consequently, the band-gap of CH-Al_xGa_1-xAs system increases exponentially with increasing Al concentration. The change of lattice parameter is shown two different configurations with increasing Al concentration. The calculated lattice parameters for CH-Al_xGa_1-xAs system are compared to the experimental ones of zinc-blend GaAs and AlAs.

• Bulletin of the Korean Chemical Society
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• v.24 no.8
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• pp.1215-1218
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• 2003

An analysis of the bonding situation in CaM₂P₂ (M=Fe, Ni) with ThCr₂Si₂ structure is made in terms of DOS and COOP plots. The main contributions to covalent bonding are due to M-P and P-P interactions in both compounds. Particularly, the interlayer P-P bonding by variation in the transition metal is examined in more detail. It turns out that the shorter P-P bonds in CaNi₂P₂ form as a result of the decreasing electron delocalization into ${{\sigma}_p}^*$ of P₂ due to the weaker bonding interaction between the metal d and ${{\sigma}_p}^*$ as the metal d band is falling from Fe to Ni.

• Journal of the Korean Institute of Electrical and Electronic Material Engineers
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• v.17 no.7
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• pp.691-696
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• 2004

The electronic state and chemical bonding of $\beta$-MnO$_2$ with transition metal dopants were theoretically investigated by DV-X$_{\alpha}$ (the discrete variational X$_{\alpha}$) method, which is a sort of the first principles molecular orbital method using the Hartree-Fock-Slater approximation. The calculations were performed with a $_Mn_{14}$ MO$_{56}$ )$^{-52}$ (M = transition metals) cluster model. The electron energy level, the density of states (DOS), the overlap population, the charge density distribution, and the net charges, were calculated. The energy level diagram of MnO$_2$ shows the different band structure and electron occupancy between the up spin states and down spin states. The dopant levels decrease between the conduction band and the valence band with the increase of the atomic number of dopants. The covalency of chemical bonding was shown to increase and ionicity decreased in increasing the atomic number of dopants. Calculated results were discussed on the basis of the interaction between transition metal 3d and oxygen 2p orbital. In conclusion it is expected that when the transition metals are added to MnO$_2$ the band gap decreases and the electronic conductivity increases with the increase of the atomic number of dopants. the atomic number of dopants.

• Journal of the Korean Chemical Society
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• v.14 no.2
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• pp.147-153
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• 1970

Band assignments in the infrared absorption spectra of the four substituted Urea compounds, Fenuron (3-phenyl-1,1-dimethyl urea), OMU (3-cyclooctyl-1,1-dimethyl urea), Herban (3-(hexahydro-4,7-methanoidan-5-yl)-l,1-dimethyl urea), and Monuron (3-(p-chlorophenyl)-1,1-dimethyl urea), are made by analyzing the spectra obtained with various solvents. The results suggest that Fenuron and Monuron, each of which contain an unsaturated benzene ring, have a strong tendency to bond through both the amino group and the carbonyl oxygen. Herban and OMU, however, exhibit a much greater change in strength of the carbonyl bond than of the amino bond. It means that a strong hydrogen bonding occurs only at the carbonyl oxygen in the compounds.

• Bulletin of the Korean Chemical Society
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• v.33 no.1
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• pp.153-158
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• 2012

The hydrogenation of $AlB_2$-type BaGaGe exhibits a metal to insulator (MI) transition, inducing a puckering distortion of the original hexagonal [GaGe] layers. We investigate the electronic structure changes associated with the hydrogen-induced MI transition, using extended H$\ddot{u}$ckel tight-binding band calculations. The results indicate that hydrogen incorporation in the precursor BaGaGe is characterized by an antibonding interaction of $\pi$ on GaGe with hydrogen 1s and the second-order mixing of the singly occupied antibonding $\pi^*$ orbital into it, through Ga-H bond formation. As a result, the fully occupied bonding $\pi$ band in BaGaGe changes to a weakly dispersive band with Ge pz (lone pair) character in the hydride, which becomes located just below the Fermi level. The Ga-Ge bonds within a layered polyanion are slightly weakened by hydrogen incorporation. A rationale for this is given.

• Nuclear Engineering and Technology
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• v.34 no.3
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• pp.202-210
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• 2002

The details of the electronic structure of the perfect crystal provides a critically important foundation for understanding the various defect states in uranium dioxide. In order to understand the local defect and impurity mechanism, the calculation of electronic structure of UO$_2$ in the one-electron approximation was carried out, using a semi-empirical tight-binding formalism(LCAO) with and without f-orbitals. The energy band, local and total density of states for both spin states are calculated from the spectral representation of Green’s function. The bonding mechanism in Perfect lattice of UO$_2$ is discussed based upon the calculations of band structure, local and total density of states.

• Nano
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• v.13 no.12
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• pp.1850138.1-1850138.6
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• 2018

Two-dimensional (2D) or layered materials have a great potential for applications in energy storage, catalysis, optoelectronics and gas separation. Fabricating novel 2D or quasi-2D layered materials composed of relatively abundant and inexpensive atomic species is an important issue for practical usage in industry. Here, we suggest the layer-structured AlOOH (Boehmite) as a promising candidate for such applications. Boehmite is a well-known layer-structured material and a single-layer can be exfoliated from the bulk boehmite by breaking the interlayer hydrogen bonding. We study atomic and electronic band structures of both bulk and single-layer boehmite, and also obtain the single-layer exfoliation energy using first-principles calculations.

• Journal of Welding and Joining
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• v.21 no.2
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• pp.82-88
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• 2003

The bonding phenomenon and mechanism in the transient liquid phase bonding(TLP Bonding) of directionally solidified Ni base superalloy, GTD-111 was investigated. At the bonding temperature of 1403K, liquid insert metal was eliminated by isothermal solidification which was controlled by the diffusion of B and Si into the base metal and solids in the bonded interlayer grew epitaxially from mating base metal inward the insert metal. The number of grain boundaries formed at the bonded interlayer was corresponded with those of base metal. The liquation of grain boundary and dendrite boundary occurred at 1433K. At the bonding temperature of 1453K which is higher than liquation temperature of grain boundary, liquids of the Insert metal were connected with liquated grain boundaries and compositions in each region mixed mutually. In Joints held for various time at 1453t phases formed at liquated grain boundary far from the interface were similar to those of bonded interlayer. With prolonged holding time, liquid phases decreased gradually and liquids of continuous band shape divided many island shape. But liquid phases did not disappeared after holding for 7.2ks at 1453k. Isothermal solidification process at the bonding temperature which is higher than the liquation temperature of the grain boundary was controlled by diffusion of Ti to be result in liquation than B or Si. in insert metal. (Received January 15, 2003)

• Proceedings of the Korean Vacuum Society Conference
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• 2012.08a
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• pp.139-139
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• 2012

With angle resolved photoemission spectroscopy (ARPES), the surface electronic band structures of Pt3Co (111) and Pt3Ni (111) single crystals are investigated, which allow to study the bonding interaction between chemically absorbed atomic oxygen and its surfaces. The d-band electrons of subsurface TM are separated from the direct chemical bonding with atomic oxygen. That is, the TM does not contribute to direct chemical bonding with oxygen. From the density functional theory (DFT) calculations, it is identified that the main origin of improved oxygen absorption property, i.e. softening of Pt-O bonding, is due to the suppression of Pt surface-states which is generated from change of interlayer potential, i.e. charge polarization, between Pt-top and TM-subsurface. Our results point out the critical roles of subsurface TM in modifying surface electronic structures, which in turn can be utilized to tune surface chemical properties.