• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.367-370
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• 2015

Monolayer transition metal dicalcogenide (TMDC) materials are currently attracting extensive attention due to their distinctive electronic, transport, and optical properties. For example, monolayer $MoS_2$ exhibits a direct band gap in the visible frequency range, which makes it an attractive candidate for the photocatalytic water splitting. For the photoelectrochemical water splitting, the appropriate band edge positions that overlap with the water redox potential are necessary. Similarly, appropriate band level alignments will be crucial for the light emitting diode and photovoltaic applications utlizing heterojunctions between two TMDC materials. Carrying out first-principles calculations, we here investigate how the band edges of $MoS_2$ can be adjusted by surface ligand functionalization. This study will provide useful information for the realization of ligand-based band engineering of monolayer $MoS_2$ for various electronic, energy, and bio device applications.

• Proceeding of EDISON Challenge
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• 2015.03a
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• pp.373-377
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• 2015

이 연구에서는 원자 궤도 함수 기반 DFT 전자구조 계산을 이용해서 최근 각광받고 있는 이차원 물질인 MoS2 monolayer의 S 자리와 Mo 자리에 각각 전자가가 다른 원자를 치환하였을 때의 도핑 특성을 Density of States (DOSs)와 밴드구조 등의 전자구조를 통해 분석해 보았다. S자리에 Cl, Si, I, B, C, Mo 자리에는 Hf, Ta, 그리고 Re을 치환해 보았으며 계산 결과 S자리에 Cl을 치환했을 때 가장 얕은 acceptor level (VBM으로부터 0.08 eV)이 형성되었으며, Mo자리에 Re를 치환했을 때에는 resonant state를 형성하였다. 또한 Mo자리에 Ta를 치환했을 ? 가장 얕은 donor level (CBM으로부터 0.02 eV)가 형성되었다.

• Current Optics and Photonics
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• v.4 no.4
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• pp.353-360
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• 2020

Adopting an elaborately designed reflective objective consisting of four mirrors, we have developed a rotating-polarizer-type microspot spectroscopic ellipsometer (SE) with an ultra-small spot size. The diameter of the focused beam, whether evaluated using a direct-image method or a knife-edge method, is less than 8.4 ㎛. After proper correction for the polarizing effect of the mirrors in the reflective objective, we unambiguously determine the dispersion of the complex refractive index and the thickness of monolayer MoS₂ using the measured microspot-spectroellipsometric data. The measured ellipsometric spectra are sensitive enough to identify small variations in thickness of MoS₂ flakes, which ranged from 0.48 nm to 0.67 nm.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.511-513
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• 2014

$MoS_2$ monolayer에 Au 원자를 흡착시켰을 때 가장 안정한 위치를 찾아 내기위한 연구를 수행하였다. 이를 위하여 $MoS_2$ $1{\times}1$ unit cell 위의 on-top, bridge, hollow 위치에 Au 원자를 놓고 DFT 기반 제일원리 계산을 통하여 최적화된 구조에서의 에너지를 계산, 비교하였다. 그 결과 S 원자 위에 Au 원자가 흡착 되었을 때 가장 안정한 구조를 이루는 것을 알 수 있었다.

• Proceedings of the Korean Vacuum Society Conference
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• 2014.02a
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• pp.210.2-210.2
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• 2014

Recently, molybdenum disulfide (MoS2) nanostructures have been investigated for applications of lithium-ion batteries, solar cell, and gas sensors. In this regard, we have studied atomic and electronic properties of MoS2 nanostructures with adsorbed atoms and molecules using density functional theory calculations. Our calculations reveal that the several atoms such as H, C, N, and F are chemically bound to several sites on the two-dimensional (2D) MoS2 surface. On the other hand, various contamination molecules such as CO, CO2, NO, NO2, and NH3 do not bind to the surface. Next, adsorption of various molecules on the one-dimensional (1D) armchair MoS2 nanoribbon is investigated. Contrary to the case of 2D MoS2 monolayer surface, some molecules (CO and NO) are bound well to the edge of the MoS2 nanoribbon. We find that the molecular states due to adsorption are located near the Fermi level, which makes the band gap narrower. Therefore, we suggest that monolayer MoS2 nanoribbons be used as the gas sensors or detectors.

• Journal of Adhesion and Interface
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• v.22 no.2
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• pp.57-62
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• 2021

Recently, the atomically thin two-dimensional transition-metal dichalcogenides (TMDs) have received considerable attention for the application to next-generation semiconducting devices, owing to their remarkable properties including high carrier mobility. However, while a technique for growing graphene is well matured enough to achieve a wafer-scale single crystalline monolayer film, the large-area growth of high quality TMD monolayer is still a challenging issue for industrial application. In order to enlarge the size of single crystalline MoS₂ monolayer, here, we systematically investigated the effect of process parameters in molten-salt-assisted chemical vapor deposition method. As a result, with optimized process parameters, we found that single crystalline monolayer MoS₂ can be grown as large as 420 ㎛.

• Applied Science and Convergence Technology
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• v.26 no.3
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• pp.47-49
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• 2017

Photocurrent enhancement has been investigated in monolayer (1L) $MoS_2$ with PbS quantum dots (QDs). A metal-semiconductor-metal (Au-1L $MoS_2$-Au) junction device is fabricated using a standard photolithography method. Considerably improved photo-electrical properties are obtained by coating PbS QDs on the Au-1L $MoS_2$-Au device. Time dependent photoconductivity and current-voltage characteristics are investigated. For the QDs-coated $MoS_2$ device, it is observed that the photocurrent is considerably enhanced and the decay life time becomes longer. We propose that carriers in QDs are excited and transferred to the $MoS_2$ channel under light illumination, improving the photocurrent of the 1L $MoS_2$ channel. Our experimental findings suggest that two-dimensional layered semiconductor materials combined with QDs could be used as building blocks for highly-sensitive optoelectronic detectors including radiation sensors.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.437-440
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• 2017

본 논문에서는 Edison simulation을 이용하여 2D TMD(Transition Metal Dichalcogenides)물질인 $MoS_2$의 monolayer 구조에서 화학/물리적 특성 분석을 통해 대칭 구조인 $2H-MoS_2$의 안정성과 1.8 eV의 direct bandgap을 추출하여 전자재료로서의 가치를 확인하였다. 또한 Edison TMD FET 소자 특성 simulation을 이용하여 $2H-MoS_2$ 결정 면의 이방성으로 인한 소자 성능의 변화를 확인 하였고, 최적의 결정 면에서 최적화된 소자를 설계하여 29.6% 개선된 $I_{on}/I_{off}$ 값과 32.6% 개선된 mobility 값을 추출하였다.

• Nano
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• v.13 no.11
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• pp.1850135.1-1850135.8
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• 2018

A one-step high-temperature solvothermal approach to the synthesis of monolayer or bilayer $MoS_2$ anchored onto reduced graphene oxide (RGO) sheet (denoted as $MoS_2/RGO$) is described. It was found that single-layered or double-layered $MoS_2$ were synthesized directly without an extra exfoliation step and well dispersed on the surface of crumpled RGO sheets with random orientation. The prepared $MoS_2/RGO$ composites delivered a high reversible capacity of $900mAhg^{-1}$ after 200 cycles at a current density of $200mAg^{-1}$ as well as good rate capability as anode active material for lithium ion batteries. This one-step high-temperature hydrothermal strategy provides a simple, cost-effective and eco-friendly way to the fabrication of exfoliated $MoS_2$ layers deposited onto RGO sheets.

• Proceeding of EDISON Challenge
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• 2017.03a
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• pp.417-423
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• 2017

Monolayer $MoS_2$의 metastable phase인 T' phase가 stable한 H phase보다 안정해지는 조건을 모색하기 위해 substitutional doping을 했을 때와 strain을 걸어주었을 때의 에너지 차이를 DFT 방법으로 계산하였다. Doping을 했을 때와 strain이 있을 때 T' phase와 H phase의 에너지 차이가 감소함을 확인하였으나 H phase보다 T' phase가 안정해지는 조건을 찾지는 못하였다. 하지만 이 방법을 기존의 alkali adsorption 방법과 병행하여 기존 방법의 단점을 보완할 수 있을 것을 기대해 볼 수 있다. 또한 전자구조 분석 중 얻은 dopant의 주기와 족에 따른 경향성은 다른 TMD 물질의 phase engineering을 design할 때 universal한 design rule로서 응용할 수 있음을 기대해 볼 수 있다.