• Bulletin of the Korean Chemical Society
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• v.34 no.2
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• pp.629-632
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• 2013

Many properties of inorganic compounds are sensitive to changes in the point-defect concentrations. In minerals, such changes are influenced by temperature, pressure, and chemical impurities. Olivines form an important class of minerals and are magnesium-rich solid solutions consisting of the orthosilicates forsterite $Mg_2SiO_4$ and the fayalite $Fe_2SiO_4$. Orthosilicates have an orthorhombic crystal structure and exhibit anisotropic electronic and ionic transport properties. We examined the anisotropy of the electrical conductivity of $Fe_2SiO_4$ under the assumption that the electronic conduction in $Fe_2SiO_4$ occurs via a small polaron hopping mechanism. The anisotropic electrical conductivity is well explained by the electron transfer integrals obtained from the spin dimer analysis based on tight-binding calculations. The latter analysis is expected to provide insight into the anisotropic electrical conductivities of other magnetic insulators of transition metal oxides.

• Proceeding of EDISON Challenge
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• 2016.03a
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• pp.292-294
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• 2016

이황화몰리브덴을 활용한 전계효과트랜지스터(Field Effect Transistor)는 채널 물질의 우수한 특성으로 차세대 저전력 고성능 스위치와 광전소자로 주목받고있다. Underlap 게이트 구조에서 게이트 길이(L_G), 절연체 두께(T), 절연체 상대유전율(${\varepsilon}_r$)에 따라 변화하는 소자특성을 분석하여 저전력 고성능 $MoS_2$ 전계효과트랜지스터를 위한 게이트 구조 최적화방법을 모색하였다. EDISON simulator 중 Tight-binding NEGF 기반 TMD FET 소자 성능 및 특성 해석용 S/W를 활용하여 게이트 구조에 따른 게이트 전압 - 드레인 전류 상관관계(transfer characteristic)를 얻고, Y-function method를 이용하여 채널 유효전하이동도(Effective Mobility), Sub-threshold Swing, on/off 전류비(on/off current ratio)를 추출하여 비교 분석하였다. 시뮬레이션으로 추출한 소자의 최대 채널 유효전하이동도는 $37cm^2V^{-1}s^{-1}$, on/off 전류비는 $10^4{\sim}10^5$, Sub-threshold Swing은 ~38mV/dec 수준을 보였다.

• Bulletin of the Korean Chemical Society
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• v.15 no.7
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• pp.545-549
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• 1994

Using the extended Hackel molecular orbital method in connection with the tight binding model, we have studied electronic structure and related properties of the charged cluster models relating to superconducting $YBa_{2}Cu_{3}O_{7-x}$, crystals in which O-atoms in regular sites were selectively replaced with Se atoms. In analogy to the isomorphism problem with molecules, we discuss all possible combinations of Se-substitutions in O-sites with one, two, and four Se atoms. The calculations are carried out within charged cluster models for analogues of YBa-copper oxide. Our results suggest that the electronic structure of the symmetrically Se-substituted or Se-added compound is closer to that of the YBCO superconducting compound than that obtained from the unsymmetrical substitution. This applies in particular if O is replaced with Se around the Cu(1) site. Symmetrical substitutions in the $CuO_2$ layers give rise to large variations in the electronic structure of $YBa_{2}Cu_{3}O_{7}$. This is consistent with the fact that superconductivity is very sensitive to the electronic population of the $CuO_2$ layers.

• Bulletin of the Korean Chemical Society
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• v.17 no.4
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• pp.324-330
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• 1996

We examined the formal oxidation states of Pb and Cu in the Pb2CuO4 slab of Pb2Sr2ACu3O8(A=Y1-xCaxor Nd1-xSrx) and their possible changes by oxygen incorporation in the Cu layer of the slab by performing tight-binding band electronic structure calculations on the Pb2CuO4+δ slab. Our results show that the most likely oxidation state of Pb is +2 and that of Cu is +1 for the Pb2CuO4 slab prior to oxidation. With small δ values, the oxygen incorporation occurs by the formation of such chain fragments as in YBa2Cu3O7-y along the a+b axis. The four-coordinate Cu atoms in the chain fragments are in the +3 oxidation states. For values of δ larger than 0.5, however, an additional oxygen (Oad) goes to the site along the b axis to form short Pb-Oad distances oxidizing Pb2+ to Pb4+. This change in the Pb oxidation state leads to the suppression of superconductivity due to the decrease of holes in the CuO2 layer.

• Korean Journal of Optics and Photonics
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• v.32 no.3
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• pp.114-119
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• 2021

A large-area graphene sheet has been successfully grown on a copper-foil substrate by chemical vapor deposition (CVD) for industrial use. To screen out unsatisfactory graphene films as quickly as possible, noninvasive optical characterization in reflection geometry is necessary. Based on the optical conductivity of graphene, developed by the single-electron tight-binding method, we have investigated the optical-reflectance contrast. Depending on the four independent control parameters of layer number, chemical potential, hopping energy, and temperature, the optical-reflectance contrast can change dramatically enough to reveal the quality of the grown graphene sheet.

• Advances in nano research
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• v.10 no.1
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• pp.91-99
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• 2021

Silicene is an emerging two-dimensional (2D) semiconductor material which has been envisaged to be compatible with conventional silicon technology. This paper presents a theoretical study of uniformly doped silicene with aluminium (AlSi3) Field-Effect Transistor (FET) along with the benchmark of device performance metrics with other 2D materials. The simulations are carried out by employing nearest neighbour tight-binding approach and top-of-the-barrier ballistic nanotransistor model. Further investigations on the effects of the operating temperature and oxide thickness to the device performance metrics of AlSi3 FET are also discussed. The simulation results demonstrate that the proposed AlSi3 FET can achieve on-to-off current ratio up to the order of seven and subthreshold swing of 67.6 mV/dec within the ballistic performance limit at room temperature. The simulation results of AlSi3 FET are benchmarked with FETs based on other competitive 2D materials such as silicene, graphene, phosphorene and molybdenum disulphide.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2022.11a
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• pp.73-74
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• 2022

The corrosion inhibitive effect of a new hydrazone-based heterocyclic compound for steel in simulated concrete pore solution with 3.5 wt.% sodium chloride was investigated by experimental and computational techniques. Electrochemical studies, up to 30 days of immersion, and surface analysis (X-ray photoelectron spectroscopy (XPS), atomic force microscopy (AFM), and scanning electron microscope (SEM)) were performed to assess the corrosion protection abilities of investigated compound for steel rebar. Results showed that adding the organic compound to the chloride contaminated concrete pore solution decreased the corrosion rate of the steel rebar thanks to the effective adsorption of inhibitor molecules. After 30 days of immersion of steel rebar in inhibited chloride contaminated synthetic concrete pore solution, the inhibition efficiency exceeded 80% at low concentration of 1 mmol/L. Computational studies by Density Functional based Tight Binding (DFTB) method revealed the formation of covalent bonds between the hydrazone molecule and the iron surface.

• Proceedings of the Korean Institute of Building Construction Conference
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• 2023.05a
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• pp.255-256
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• 2023

The development of corrosion inhibitors with outstanding performance is a never-ending and complex process engaged in by researchers, engineers and practitioners. Computational assessment of organic corrosion inhibitors performance is a crucial step towards the design of new task-pecific materials. Herein, electronic features, adsorption characteristics and bonding mechanisms of two pyridine oximes, namely 2-pyridylaldoxime (2POH) and 3-pyridylaldoxime (3POH) with the iron surface were investigated using molecular dynamics (MD), and self-consistent-charge density-unctional tight-binding (SCC-DFTB) simulations. SCC-DFTB simulations revealed that 3POH molecule can form covalent bonds with iron atoms in its neutral and protonated states, while 2POH molecule can only bond with iron through its protonated form, resulting in interaction energies of -2.534, -2.007, -1.897, and -0.007 eV for 3POH, 3POH+, 2POH+, and 2POH, respectively. Projected density of states (PDOSs) analysis of pyridines-Fe(110) interactions indicated that pyridine molecules chemically adsorbed on the iron surface.

• Korean Journal of Animal Reproduction
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• v.18 no.2
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• pp.141-150
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• 1994

Morphological features of the interaction between the hatching blastocyst and implantation in pig were studied by electron microscopy. The observations extended from late blastocyst stage to the completion of trophoblastic erosion of the epithelium and early decidual transformation of the epithelium and early decidual transformation of the stromal cells. Between day 7 and 17 of pregnancy, blastocysts from 0.3 to 12 mm in diameter were flushed from the uterine horns of Dutch Landrace pigs. On the 7th of development in the pig blastocyst, the blastocyst shedded of the zona pellucida established the tips of microvilli and with bleb-like cytoplasmic protrusions of the epithelial cells. From day 11 on in pig embryo, the bilayered trophoblast undergoes a dramatic phase of elongation so that the initially spherical expanded blastocyst becomes tubular. In pig, close apposition to the uterine wall beg-ins at about 12 $^1$/$_2$ days and then attachment occurred during the afternoon of the 16th or 18th day post coitum. At this stage, embryonic loss compared with corpus luteum number is up to 40% of ovulated oocytes. Therefore, the implantation failture of these embryos may be mainly caused by morphological abnormality and failture of zona shedding.

• Bulletin of the Korean Chemical Society
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• v.34 no.6
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• pp.1656-1662
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• 2013

The ternary phase $EuZn_xIn_{4-x}$ has been identified as the main product of reactions of Eu, Zn, and In by using the In-flux method and characterized by both powder and single-crystal X-ray diffraction. The structure belongs to the common $BaAl_4$-type (tetragonal space group I4/mmm, Pearson code tI10) with lattice parameters of a = 4.5610(9) ${\AA}$, c = 12.049(3) ${\AA}$ for composition $EuZn_{1.10(12)}In_{2.90}$ and a = 4.5463(3) ${\AA}$, c = 12.028(2) ${\AA}$ for composition $EuZn_{1.18(2)}In_{2.82}$, respectively. In this structure, the Eu atoms are situated at the center of 18-vertex Fedorov polyhedra made of Zn and In atoms, where the 4d site is preferentially occupied by In and the 4e site is occupied by randomly mixed Zn and In atoms. Theoretical investigations using tight-binding linear muffintin orbital (TB-LMTO) method provide rationale for the observed site preferences and suggest potentially wider homogeneity range than the experimentally established for $EuZn_xIn_{4-x}$ ($x{\approx}1.1$).