• Proceedings of the Computational Structural Engineering Institute Conference
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• 2002.10a
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• pp.623-628
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• 2002

A meshfree formulation for the calculation of energy band structure is presented. The conventional meshfree shape function is modified to handle the periodicity of Bravais lattice, and applied to the calculation of real-space electronic-band structure. Numerical examples include the Kronig-Penney model potential and the empirical pseudopotentials of diamond and zinc-blonde semiconductors. Results demonstrate that the meshfree method be a promising one as a real-space technique for the calculations of diverse physical band structures.

• Proceedings of the Korean Vacuum Society Conference
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• 2011.08a
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• pp.191-191
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• 2011

최근 투명전극 연구는 태양전지 및 디스플레이, LED 등 많은 분야에서 응용되며 또한 기술 개발이 활발하다. 그 중 전기 전도도가 우수하면서 밴드갭이 2.5 eV 이상으로 가시광 영역에서 투명하기 때문에 디스플레이의 투명전극으로 ITO (Indium Tin Oxide)가 많이 사용되고 있다. 본 실험에서는 RF magnetron sputtering법을 이용한 ITO의 증착시 산소 유량을 달리하여 제작한 박막의 Energy Band Structure를 ${\gamma}$-FIB system을 이용하여 측정하였다. ITO에 이온화 에너지가 24.5 eV인 He Ion source를 주사하였을 때 Auger self-convolution을 통해 이차전자의 운동 에너지 분포를 구하고, 이를 통해 ITO 내의 Energy Band Structure를 실험적으로 측정하였다.

• Coupled systems mechanics
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• v.5 no.4
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• pp.305-314
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• 2016

We utilize first-principles calculations within density-functional theory to investigate the possibility of strain engineering in the tuning of the band structure of two-dimensional $MoS_2$. We find that the band structure of $MoS_2$ monolayers transits from direct to indirect when mechanical strain is applied. In addition, we discuss the change in the band gap energy and the critical stains for the direct-to-indirect transition under various strains such as uniaxial, biaxial, and pure shear. Biaxial strain causes a larger change, and the pure shear stain causes a small change in the electronic band structure of the $MoS_2$ monolayer. We observe that the change in the interaction between molecular orbitals due to the mechanical strain alters the band gap type and energy.

• Coupled systems mechanics
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• v.2 no.2
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• pp.147-157
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• 2013

We numerically investigate the electronic band structure of carbon nanotubes (CNTs) under radial corrugation. Hydrostatic pressure application to CNTs leads to a circumferential wave-like deformation of their initially circular cross-sections, called radial corrugations. Tight-binding calculation was performed to determine the band gap energy as a function of the amplitude of the radial corrugation. We found that the band gap increased with increasing radial corrugation amplitude; then, the gap started to decline at a critical amplitude and finally vanished. This non-monotonic gap variation indicated the metal-semiconductor-metal transition of CNTs with increasing corrugation amplitude. Our results provide a better insight into the structure-property relation of CNTs, thus advancing the CNT-based device development.

• Current Applied Physics
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• v.18 no.12
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• pp.1583-1591
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• 2018

We analysed perovskite $CH_3NH_3PbI_{3-x}Cl_x$ inverted planer structure solar cell with nickel oxide (NiO) and spiroMeOTAD as hole conductors. This structure is free from electron transport layer. The thickness is optimized for NiO and spiro-MeOTAD hole conducting materials and the devices do not exhibit any significant variation for both hole transport materials. The back metal contact work function is varied for NiO hole conductor and observed that Ni and Co metals may be suitable back contacts for efficient carrier dynamics. The solar photovoltaic response showed a linear decrease in efficiency with increasing temperature. The electron affinity and band gap of transparent conducting oxide and NiO layers are varied to understand their impact on conduction and valence band offsets. A range of suitable band gap and electron affinity values are found essential for efficient device performance.

• 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.

• Proceedings of the Korean Institute of Information and Commucation Sciences Conference
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• 1999.05a
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• pp.394-397
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• 1999

Impact ionization, which is a kind of a carrier-carrier interaction process occurring in a semiconductor under the influence of a high electric field, is necessary to analyse carrier transport properties. Since the parabolic or nonparabolic E-k relation is different from real band structure in high energy range, exact model of impart ionization have been presented using full band I-k relation and Fermi's golden rule. We have investigated relation of density of states, energy band structure and overlap integral. We make use of empirical pseudopotential method in order to calculate energy band structure of silicon, tetrahedron method in order to calculate density of states. We know density of states very depends on energy band structure and overlap integral depends on the primary electron energy.

• Proceedings of the Korean Vacuum Society Conference
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• 2012.02a
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• pp.347-347
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• 2012

Nickel Oxide (NiO) is a transition metal oxide of the rock salt structure that has a wide band gap of 3.5 eV. It has a variety of specialized applications due to its excellent chemical stability, optical, electrical and magnetic properties. In this study, we concentrated on the application of NiO thin film for transparent conducting oxide. The energy band structure, electronic and optical properties of Nickel Oxide (NiO) thin films grown on Si by using electron beam evaporation were investigated by X-Ray Photoelectron Spectroscopy (XPS), Reflection Electron Energy Loss Spectroscopy (REELS), and UV-Spectrometer. The band gap of NiO thin films determined by REELS spectra was 3.53 eV for the primary energies of 1.5 keV. The valence-band offset (VBO) of NiO thin films investigated by XPS was 3.88 eV and the conduction-band offset (CBO) was 1.59 eV. The UV-spectra analysis showed that the optical transmittance of the NiO thin film was 84% in the visible light region within an error of ${\pm}1%$ and the optical band gap for indirect band gap was 3.53 eV which is well agreement with estimated by REELS. The dielectric function was determined using the REELS spectra in conjunction with the Quantitative Analysis of Electron Energy Loss Spectra (QUEELS)-${\varepsilon}({\kappa},{\omega})$-REELS software. The Energy Loss Function (ELF) appeared at 4.8, 8.2, 22.5, 38.6, and 67.0 eV. The results are in good agreement with the previous study [1]. The transmission coefficient of NiO thin films calculated by QUEELS-REELS was 85% in the visible region, we confirmed that the optical transmittance values obtained with UV-Spectrometer is the same as that of estimated from QUEELS-${\varepsilon}({\kappa},{\omega})$-REELS within uncertainty. The inelastic mean free path (IMFP) estimated from QUEELS-${\varepsilon}({\kappa},{\omega})$-REELS is consistent with the IMFP values determined by the Tanuma-Powell Penn (TPP2M) formula [2]. Our results showed that the IMFP of NiO thin films was increased with increasing primary energies. The quantitative analysis of REELS provides us with a straightforward way to determine the electronic and optical properties of transparent thin film materials.

• Electrical & Electronic Materials
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• v.9 no.5
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• pp.445-449
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• 1996

Structural and optical characteristics in Se thin film fabricated by EBE method had been studied. Se thin film was deposited with noncrystalline until substrate temperature of >$100^{\circ}C$ Color of its surface had red genealogy, and its optical energy band gap was about 2.45 eV. But Se film was grown with monoclinic at substrate temperature of over >$150^{\circ}C$ Also, color of its surface had gray genealogy, and its optical energy band gap was about 2.31 eV. Finally, after heat-treatment at >$150^{\circ}C$ for 15 min with substrate temperature of >$100^{\circ}C$ noncrystalline Se was proved to be hexagonal, and color of its surface had dark gray genealogy, and its optical energy band gap was about 2.06 eV. From the results, it was known that Se thin film for photoelectric device with the lowest optical energy band gap was accepted from hexagonal structure.

• Electrical & Electronic Materials
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• v.9 no.4
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• pp.372-378
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• 1996

The phtoreflectance(PR) spectra of B ion implanted semi-insulating(SI) GaAs were studied. Ion implantation was performed by 150keV implantation energy and 1*10/aup 12/-10$^{15}$ ions/c $m^{2}$ doses. Electronic band structure was damaged by ion implantation with above 1*10$^{13}$ ions/c $m^{2}$ dose. When samples were annealed, " peak was observed at 30-40meV below band gap( $E_{g}$). It should be noted that this energy is close to the ionization energies of S $i_{As}$ , and GeAs in G $a_{As}$ which are also found as impurities in LEC GaAs, it is therefore possible that this feature is related to S $i_{As}$ , or G $e_{As}$ and B ions by implanted defect associated with them. From PR spectra of etched samples which is as-implanted by 1*10$^{14}$ and 1*10$^{15}$ ions/c $m^{2}$ dose, the depth of destroyed electronic band structure was from surface to 0.2.mu.m below surface.nic band structure was from surface to 0.2.mu.m below surface.