• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2009년도 추계학술대회 논문집
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• pp.46-46
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• 2009

The photoconductive $AgGaSe_2$(AGS) layers were grown by the hot wall epitaxy method. The AGS layer was confirmed to be the epitaxially grown layer along the <112> direction onto the GaAs(100) substrate. The band-gap variation as a function of temperature on AGS was well fitted by $E_8(T)=1.9501-8.37{\times}10^{-4}T^2/(T+224)$. The band-gap energy of AGS obtained at 293 K was determined to be 1.8111 eV.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제38회 동계학술대회 초록집
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• pp.341-341
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• 2010

Electronic structure of Calix adsorbed on epitaxial graphene (EG) was investigated using high resolution photoemission spectroscopy (HRPES). Increasing the deposition of calix molecule, we found that EG becomes n-type doping using secondary edge measurement (work function change). As we observe bonding nature of O 1s peak, we found that single O 1s peak can be clearly distinguished in the spectra indicating equivalent adsorption state. Finally, we were able to control the band gap of EG using valence band spectra as we change the amount of calix molecule. In this study, we will propose the possibility of band gap modulation of EG using calix molecule.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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• pp.125.1-125.1
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• 2016

The excitonic insulator (EI), which is one of fundamental insulators, was theoretically proposed in 1967 but its material realization has not been established well. Only a few materials were proposed as EIs but their experimental evidences were indirect such as the renormalization of band dispersions or an anomaly in electrical resistivity. We conducted scanning tunneling microscopy / spectroscopy measurements and found out that $Ta_2$ $NiSe_5$, which was the most recently proposed as an EI, had a metal-insulator phase transition with the energy gap of 700 meV at 78 K. Moreover, the spatially delocalized excitonic energy level was observed within the energy gap, which could be the direct evidence of the EI ground state. Our theoretical model calculation with the order parameter of 150 meV reproduces the spectral function and the excitonic energy gap very well. In addition, experimental data shows that the band character is inverted at the valence and conduction band edges by the exciton formation, indicating that the mechanism of exciton condensation is similar to the Bardeen-Cooper-Schrieffer (BCS) mechanism of cooper pairs in superconductors.

• 한국재료학회지
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• 제30권12호
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• pp.666-671
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• 2020

The electronic structure and magnetic properties of chalcopyrite (CH) AlGaAs2 with dopant Mn at 3.125 and 6.25 % concentrations are investigated using first-principles calculations. The CH AlGaAs2 alloy is a p-type semiconductor with a small band-gap. The AlGaAs2:Mn shows that the ferromagnetic (FM) state is the most energetically favorable one. The Mn-doped AlGaAs2 exhibits FM and strong half-metallic ground states.The spin polarized Al(Ga,Mn)As2 state (Al-rich system) is more stable than the (Al,Mn)GaAs2 state (Ga-rich system), which has a magnetic moment of 3.82mB/Mn. The interaction between Mn-3d and As-4p states at the Fermi level dominates the other states.The states at the Fermi level are mainlyAs-4p electrons, which mediate strong interaction between the Mn-3d and As-4p states. It is noticeable that the FM ordering of dopant Mn with high magnetic moment originates from the As(4p)-Mn(3d)-As(4p) hybridization, which is attributed to the partially unfilled As-4pbands. The high FM moment of Mn is due to the double-exchange mechanism mediated by valence-band holes.

• Bulletin of the Korean Chemical Society
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• 제13권4호
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• pp.385-388
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• 1992

The transition probabilities for the thermal intramolecular electron transfer and the optical intervalence transfer band for a symmetric mixed-valence Cu(I)-Cu(II) compound were used to extract the PKS parameters $\varepsilon$ = -1.15, ${\lambda}$ = 2.839, and ${\nu}g$- = 923 $cm^{-1}$. These parameters determine the potential energy surfaces and vibronic energy levels. Three pairs of vibrational levels are below the top of the energy barrier in the lower potential surface. The contribution of each vibrational state to the intramolecular electron transfer was calculated. It is shown that the three pairs of vibrational states below the top of the barrier are responsible for most of the electron transfer at 261-306 K. So the intramolecular electron transfer in this system is a tunneling process. The transition probability exhibits the usual high-temperature Arrhenius behavior, but at lower temperature falls off to a temperature-independent value as tunneling from the lowest levels becomes the limiting process.

• 한국자기학회지
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• 제3권1호
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• pp.48-55
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• 1993

광전자분광법 (Photoelectron Spectroscopy : PES)을 이용하여, 차세대 광자기 기록매체로 유망한 Co/Pd 다층박막의 전자구조를 연구하였다. Co/Pd 다층박막의 Co 3d 전자 PES 스펙트럼에서는 페르미 에너지 ($E_{F}$) 근처에 폭이 좁은 피이크가 관찰되었고, 아울러 $E_{F}$로부터 약 2.5 eV 아래에 폭이 넓은 피이크도 관찰되었다. 그 중 $E_{F}$ 근처에 위치한 피이크의 폭은 bulk Co 3d 전자 PES 스펙트럼에서의 피이크폭에 비하여 훨씬 좁았는데, 이러한 차이는 Co 자기모멘트가 Co/Pd 다층박막에서 buik Co 에 비하여 증진되는 현상과 일치한다. 한편 $E_{F}$ 아래 2.5 eV에 의치한 피이크는 Pd의 valence band 구조와 유사함이 발견되었는데, 이는 Co 단층과 Pd 단층간에 상당한 상호작용 (hybridization)이 있음을 나타낸다고 볼 수 있다. Co/Pd 다층박막에 대하여 실험적으로 결정한 Co 3d 전자 Pes 스펙트럼을 국재스핀밀도함수이론을 이용하여 얻은 이론적 전자구조 계산결과와 비교하였다. 이상의 비교에 의하면 밴드이론계산에 의한 Co 3d 밴드폭은 실험과 잘 일치하였으나, PES 스펙트럼에서 관찰되어진 $E_{F}$ 근처의 폭이 좁은 피이크는 밴드이론이 잘 기술하지 못함이 발견되었다.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2016년도 제50회 동계 정기학술대회 초록집
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• pp.246-246
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• 2016

Tungsten-nitrogen (W-N) co-doping has been known to enhance the photocatalytic activity of anatase titania nanoparticles by utilizing visible light. The doping effects are, however, largely dependent on calcination or annealing conditions, and thus, the massive production of quality-controlled photocatalysts still remains a challenge. Using density functional theory (DFT) thermodynamics and time-dependent DFT (TDDFT) computations, we investigate the atomic structures of N doping and W-N co-doping in anatase titania, as well as the effect of the thermal processing conditions. We find that W and N dopants predominantly constitute two complex structures: an N interstitial site near a Ti vacancy in the triple charge state and the simultaneous substitutions of Ti by W and the nearest O by N. The latter case induces highly localized shallow in-gap levels near the conduction band minimum (CBM) and the valence band maximum (VBM), whereas the defect complex yielded deep levels (1.9 eV above the VBM). Electronic structures suggest that substitutions of Ti by W and the nearest O by N improves the photocatalytic activity of anatase by band gap narrowing, while defective structure degrades the activity by an in-gap state-assisted electron-hole recombination, which explains the experimentally observed deep level-related photon absorption. Through the real-time propagation of TDDFT (rtp-TDDFT), we demonstrate that the presence of defective structure attracts excited electrons from the conduction band to a localized in-gap state within a much shorter time than the flat band lifetime of titania. Based on these results, we suggest that calcination under N-rich and O-poor conditions is desirable to eliminate the deep-level states to improve photocatalysis.

• Journal of Korean Vacuum Science & Technology
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• 제2권1호
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• pp.13-19
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• 1998

We have calculated the electronic structure of impurity atoms in metal host by using the tight binding model in the recursion method. For a self-consistent calculation, we assumed that the effect of impurity introduction was localized only at the impurity site and its neighbours. We calculated the Madelung term by limiting the contribution to Vm of the charge perturbations to the first shell around the impurity with Evjen technique. The calculated local density of states and charge transfer values have been compared with the experimental values for a single impurity in metal host. We fund that d-reso-nance state came from the repulsive interaction between impurity d-state and host band, and the position of d-resonance state depended on the difference of valence electrons between the host and the impurity. the results also showed that the charge transfer value between an impurity and host metal was comparable to the ionicity difference between them.

• 한국진공학회:학술대회논문집
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• 한국진공학회 2009년도 제38회 동계학술대회 초록집
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• pp.374-374
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• 2010

Charge transfer mechanism of poly(4,4'-aminotriphenylene hexafluoroisopropylidenediphthalimide) (TP6F PI) which exhibits bistable ON and OFF switching has been studied using photoemission electron spectroscopy (PES) and near-edge x-ray absorption fine structure (NEXAFS). Here, we demonstrate novel set-up in which holes are injected by photoemission process instead of direct charge carrier injection via metal electrode. The accumulated charges on the PI surface in the OFF state abruptly flow across the PI film when the bias voltage of a back electrode reaches a specific value, indicating that the film is changed to the ON state. Core level and x-ray absorption spectra probed at charge injection region via photoemission process do not show any evidences implying structural modification of TP6F PI during the phase change. Whereas, in valence band spectra, the highest occupied molecular orbital (HOMO) is shifted toward Fermi level, responsible for improved hole-mobility of TP6F PI of ON state.

• 한국전기전자재료학회:학술대회논문집
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• 한국전기전자재료학회 2008년도 추계학술대회 논문집 Vol.21
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• pp.139-140
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• 2008

In this study, the photocurrent (PC) spectroscopy of undoped p-type CIS layers has been investigated at temperatures ranging from 10 to 293 K. Three peaks, A, B, and C, corresponded to the intrinsic transition from the valence band states off $\Gamma_7$(A), $\Gamma_6$(B), and $\Gamma_7$(C) to the conduction band state $\Gamma_6$, respectively. The crystal field splitting and the spin orbit splitting were found at 0.0059 and 0.2301 eV, respectively, and the temperature dependence of the optical band gap could be expressed by using the empirical equation $E_g$(T) = $E_g$(0) - $(8.57\times10^{-4)T^2$/(T + 129). But the behavior of the PC was different from that generally observed in other semiconductors: the PC intensities decreased with decreasing temperature. From the relation of log $J_{ph}$ vs 1/T, where $J_{ph}$ is the PC density, the dominant level was observed at the higher temperatures. We suggest that in undoped p-type CIS layers, the trapping center limits the PC signal due to native defects and impurities with decreasing temperature.