• 대한화학회지
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• 제56권1호
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• pp.34-46
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• 2012

Dopants and defects can be introduced as well as the intercalation of metals into single wall carbon nanotubes (SWCNTs) to modify their electronic and magnetic properties, thus significantly widening their application areas. Through spinpolarized density functional theory (DFT) calculations, we have systemically studied the following: (i) (10,0) and (5,5) SWCNT doped with nitrogen ($CN_xNT$), (ii) (10,0) and (5,5) SWCNT with pyridine-like defects (3NV-$CN_xNT$), and (iii) chemical functionalization of (10,0) and (5,5) 3NV-$CN_xNT$ with 12 different transition metals (TMs) (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Pd, and Pt). Attention was done in searching for the most stable configurations, deformation, calculating the formation energies, and exploring the effects of the doping concentration of nitrogen and pyridine-like nitrogenated defects on the electronic properties of the nanotubes. Also, calculating the corresponding binding energies and effects of chemical functionalization of TMs on the electronic and magnetic properties of the nanotubes has been made. We found out that the electronic properties of SWCNT can be effectively modified in various ways, which are strongly dependent not only on the concentration of the adsorbed nitrogen but also to the configuration of the adsorbed nitrogen impurities, the pyridine-like nitrogenated defects, and the TMs absorbed; due to the strong interaction between the d orbitals of TMs and the p orbitals of N atoms, the binding strengths of TMs with the two 3NV-$CN_xNT$ are significantly enhanced when compared to the pure SWCNTs.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2010년도 하계학술대회 논문집
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• pp.212-212
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• 2010

Recently, lithium transition metal phosphates with an ordered olivine-type structure, $LiMPO_4$ (M=Fe, Mn, Ni, and Co), have attracted extensive attention due to a high theoretical specific capacity (170 mAh/g). The $LiMPO_4$ is the most attractive because of its high stability, low cost, high compatibility with environment. However, it is difficult to attain its full capacity because its electronic conductivity is very low, and diffusion of Li-ion in the olivine structure is slow and the supervalue cation doping was used. In this research, we are used the supervalue cation doping methode such as Cu, Ti, and Mg were partially replace the Fe. The cycling performance resulted of the used $LiM_xFe_{1_x}PO_4$ cathode materials for lithium batteries exhibit excellent high capacity than $LiFePO_4$/Li cells.

• 한국세라믹학회지
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• 제52권5호
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• pp.331-337
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• 2015

$LaBO_3$ (B = Cr, Mn, Fe, Co, and Ni) perovskites, the most common perovskite-type mixed ionic-electronic conductors (MIECs), are promising candidates for intermediate-temperature solid oxide fuel cell (IT-SOFC) cathodes. The catalytic activity on MIEC-based cathodes is closely related to the bulk ionic conductivity. Doping B-site cations with other metals may be one way to enhance the ionic conductivity, which would also be sensitively influenced by the chemical composition of the dopants. Here, using density functional theory (DFT) calculations, we quantitatively assess the activation energies of bulk oxide ion diffusion in $LaBO_3$ perovskites with a wide range of combinations of B-site cations by calculating the oxygen vacancy formation and migration energies. Our results show that bulk oxide ion diffusion dominantly depends on oxygen vacancy formation energy rather than on the migration energy. As a result, we suggest that the late transition metal-based perovskites have relatively low oxygen vacancy formation energies, and thereby exhibit low activation energy barriers. Our results will provide useful insight into the design of new cathode materials with better performance.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2013년도 제45회 하계 정기학술대회 초록집
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• pp.193-193
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• 2013

실리콘 박막 태양전지는 광 흡수층에서 형성된 정공과 전자를 효과적으로 분리하기 위해 p형과 n형으로 도핑된 층을 형성하는 p-i-n구조를 갖게 된다. 이러한 도핑 층을 형성하기 위해 B2H6와 PH3와 같은 독성 가스를 사용하기 때문에, 공정 안정성과 환경적인 이슈가 대두된다. 또한 도핑은 추가적으로 실리콘 박막 태양전지의 안정화 효율을 지속적으로 저하시키는 요인이 된다. 이러한 문제점을 개선하기 위하여, 창층으로 MoO3, V2O5, WO3 등과 같이 높은 일함수를 갖는 전이금속 산화물을 사용하고, 광 흡수층으로 i-Si:H을, 후면 전극으로 낮은 일함수를 나타내는 LiF/Al을 사용하였다. 전이금속 산화물과 LiF/Al의 큰 일함수 차이에 의해서 흡수층인 i-Si:H 에서 생성된 캐리어들은 효과적으로 분리되고 수집이 된다. 금속 산화물은 스퍼터링 공정에 의하여 이루어졌으며, 스퍼터링 공정조건에 따라 산화도가 조절되며, 이러한 산화도에 따라 태양전지의 셀 특성이 결정된다. 도핑 층이 없는 새로운 형태의 실리콘 박막 태양전지는 기존 비정질 실리콘 박막 태양전지에 비해 높은 안정화 효율을 나타내며, 이는 도핑 층이 없기 때문에 기존 실리콘 박막 태양전지의 열화현상에 따른 효율저하가 발생하지 않는 장점을 지내고 있다.

• 한국전기화학회:학술대회논문집
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• 한국전기화학회 2003년도 전지기술심포지움
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• pp.141-151
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• 2003

The electrochemical activity of the olivine type $LiMPO_4$ (M=transition metals) cathodes strongly depends on various factors, e.g., the transition metal element M, perturbative doping of the supervalent cations into Li site, composite formation with conductive additives, state of charge/discharge, and particle size and its geometries, etc. This is, therefore, an important issue of interdisciplinary between electrochemistry and solid state science towards practical applications. In order to shed light on this interesting but complicated issue with the transport properties and crystallographic aspects, systematic discussion will be made with the review of our recent publications; (1) first principle derivation of the electronic structures, (2) crystallographic mapping of the selected solid solutions, (3) quantitative elucidation of the electron-lattice interaction, (4) spectroscopic detection of the local environment with Mossbauer and EXAFS, (5) synthetic optimization of the electrode composite, and (6) electrochemical evaluation of the reaction kinetics, particularly on M = Fe, Mn.

• 한국진공학회:학술대회논문집
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• 한국진공학회 1999년도 제17회 학술발표회 논문개요집
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• pp.172-172
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• 1999

Perovskite Manganese Oxide has been intensively investigated since the discovery of the colossal magnetoresistive(CMR) effect. In this paper, we studied the effect of temperature dependence and various doping dependence of rare earth site ions of La0.7-xPrxCa0.3MnO3 series using Ultraviolet Photoelectron spectroscopy(UPS). They show unusual temperature dependent features and the doped rare earth ions seem to affect the electron-phonon coupling strongly. We found clear evidence of metal-insulator transition from the spectral density at the Fermi level. but the transition temperature is lower than that deduced from transport measurements. Also we found that the spectral features change as time goes on implying that the surface of these materials is somewhat unstable in the vacuum. We can conclude from these results that the surface oxygen atoms correlated to the hopping electrons can escape from the material into the vacuum and that the surface state of these material is different from the bulk state.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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• pp.291.1-291.1
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• 2016

Graphene by one of the two-dimensional (2D) materials has been focused on electronic applications due to its ultrahigh carrier mobility, outstanding thermal conductivity and superior optical properties. Although graphene has many remarkable properties, graphene devices have low on/off current ratio due to its zero bandgap. Despite considerable efforts to open its bandgap, it's hard to obtain appropriate improvements. To solve this problem, heterojunction barristor was proposed based on graphene. Mostly, this heterojunction barristor is made by transition metal dichalcogenides (TMDs), such as molybdenum disulfide ($MoS_2$) and tungsten diselenide ($WSe_2$), which have extremely thickness scalability of TMDs. The heterojunction barristor has the advantage of controlling graphene's Fermi level by applying gate bias, resulting in barrier height modulation between graphene interface and semiconductor. However, charged impurities between graphene and $SiO_2$ cause unexpected p-type doping of graphene. The graphene's Fermi level modulation is expected to be reduced due to this p-doping effect. Charged impurities make carrier mobility in graphene reduced and modulation of graphene's Fermi level limited. In this paper, we investigated theoretically and experimentally a relevance between graphene's Fermi level and p-type doping. Theoretically, when Fermi level is placed at the Dirac point, larger graphene's Fermi level modulation was calculated between -20 V and +20 V of $V_{GS}$. On the contrary, graphene's Fermi level modulation was 0.11 eV when Fermi level is far away from the Dirac point in the same range. Then, we produced two types heterojunction barristors which made by p-type doped graphene and graphene treated 2.4% APTES, respectively. On/off current ratio (32-fold) of graphene treated 2.4% APTES was improved in comparison with p-type doped graphene.

• 한국결정성장학회지
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• 제34권3호
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• pp.92-97
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• 2024

수소 생산을 위한 물 분해 시스템의 효율성을 높이려면 산소 발생 반응(OER, Oxygen Evolution Reaction)에서 촉매로 인해 발생하는 전기화학 반응의 높은 과전압을 감소시켜야 한다. 그중 전이금속을 포함하는 LDH(Layered Double Hydroxide)와 같은 화합물은 현재 사용되고 있는 백금 등의 귀금속을 대체할 수 있는 촉매 소재로 주목받고 있다. 본 연구에서는 저렴한 금속 다공성 물질인 니켈 폼을 지지체로 사용하였고, 수열합성 공정을 통해 NiCo LDH 나노결정을 합성하였다. 또한, OER 특성을 향상시키기 위해 Mo를 도핑하여 합성한 Mo 도핑된 NiCo LDH 나노결정 시료의 형태, 결정구조, 물분해 특성의 변화를 관찰하였다.

• 한국표면공학회:학술대회논문집
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• 한국표면공학회 2015년도 추계학술대회 논문집
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• pp.336-337
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• 2015

$TiO_2$는 표면적이 넓고 안정성이 높아 자체의 높은 밴드갭(3.0~3.2 eV)에도 불구하고 산업적으로 염소분해 전극으로써 사용되며, 최근 물분해 전극 적용 연구가 진행되고 있다. 전기화학적 물분해 반응을 위해서는 높은 과전압이 요구되므로 산업적으로 이용하기 위해 전도성을 향상시키기 위한 연구가 필요하다. 이러한 문제를 해결하기 위해 촉매제의 도핑이 연구되고 있으며 본 연구에서는 표면에 촉매를 도핑시키기 위한 두가지 방법을 연구하였다. 일반적으로 촉매로 사용되는 금속은 루테늄과 이리듐 등의 귀금속이며 촉매가 균일하게 도핑이 될수록 성능은 향상된다. 본 연구에서는 루테늄을 촉매로 선택하였으며 서로 다른 도핑 방법과 용매 하에서 물분해 실험을 진행하여 두 가지 방법의 물분해 효율을 비교하였다.

• 한국응용과학기술학회지
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• 제25권2호
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• pp.265-268
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• 2008

Among the efforts to increase the efficiency of organic light-emitting device (OLED), there is a way: doping phosphorescent materials. As a phosphorescent material, complexes of heavy transition metal, platinum, were synthesized. $Cl^-$ ion and phenyl group were used as ancillary ligands with 2-(2-pyridyl)benzimidazole (pbi) as a chromophore. The complexes were analysed by FAB-mass spectrometer and absorption and emission spectra were obtained. A phenyl group was able to shift the emission band of the complex even if it's not a chromorphore.