• Proceeding of EDISON Challenge
• /
• 2017.03a
• /
• pp.468-472
• /
• 2017

2차원 InSe 단일층에 존재할 수 있는 vacancy defect인 In vacancy, Se vacancy의 원자구조 및 전자구조 특성을 제일원리계산을 이용해 살펴보았다. InSe $5{\times}5$ supercell을 이용하였으며 total energy를 구해 어떤 구조가 가장 안정한지 찾았다. Relax된 결함구조들을 clean InSe와 비교하여 어떤 변화가 있었는지 특징을 분석하였다. 이러한 intrinsic 결함들이 각각 어떤 구조로 relaxation되는지 살펴보고 clean InSe와 비교해보았다. 또한 각 결함구조의 density of states (DOS), projected density of states (PDOS)와 band structure를 clean InSe와 비교해봄으로써 defect state가 어떻게 나타나는지를 찾아보았다.

• Journal of the Mineralogical Society of Korea
• /
• v.27 no.1
• /
• pp.1-15
• /
• 2014

Probing the electronic structures of crystalline Mg-silicates at high pressure is essential for understanding the various macroscopic properties of mantle materials in Earth's interior. Quantum chemical calculations based on the density functional theory are used to explore the atomic configuration and electronic structures of Earth materials at high pressure. Here, we calculate the partial density of states (PDOS) and O K-edge energy-loss near-edge structure (ELNES) spectra for $MgSiO_3$ perovskite at 25 GPa and 120 GPa using the WIEN2k program based on the full-potential linearized projected augmented wave (FP-LPAW) method. The calculated PDOS and O K-edge ELNES spectra for $MgSiO_3$ Pv show significant pressure-induced changes in their characteristic spectral features and relative peak intensity. These changes in spectral features of $MgSiO_3$ Pv indicate that the pressure-induced changes in local atomic configuration around O atoms such as Si-O, O-O, and Mg-O length can induce the significant changes on the local electronic structures around O atoms. The result also indicates that the significant changes in O K-edge features can results from the topological densification at constant Si coordination number. This study can provide a unique opportunity to understand the atomistic origins of pressure-induced changes in local electronic structures of crystalline and amorphous $MgSiO_3$ at high pressure more systematically.

• Journal of the Mineralogical Society of Korea
• /
• v.30 no.2
• /
• pp.59-70
• /
• 2017

$SiO_2$ is one of the most abundant constituents of the Earth's crust and mantle. Probing its electronic structures at high pressures is essential to understand their elastic and thermodynamic properties in the Earth's interior. The in situ high-pressure x-ray Raman scattering (XRS) experiment has been effective in providing detailed bonding transitions of the low-z materials under extreme compression. However, the relationship between the local atomic structures and XRS features at high pressure has not been fully established. The ab initio calculations have been used to overcome such experimental difficulties. Here we report the partial density of states (PDOS) of O atoms and the O K-edge XRS spectra of ${\alpha}-quartz$, ${\alpha}-cristobalite$, and $CaCl_2$-type $SiO_2$ phases calculated using ab initio calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method. The unoccupied O PDOSs of the $CaCl_2$-type $SiO_2$ calculated with and without applying the core-hole effects present significantly distinctive features. The unoccupied O p states of the ${\alpha}-quartz$, ${\alpha}-cristobalite$ and $CaCl_2$-type $SiO_2$ calculated with considering the core-hole effect present similar features to their calculated O K-edge XRS spectra. This confirms that characteristic features in the O K-edge XRS stem from the electronic transition from 1s to unoccupied 2p states. The current results indicate that the core-hole effects should be taken in to consideration to calculate the precise O K-edge XRS features of the $SiO_2$ polymorphs at high pressure. Furthermore, we also calculated O K-edge XRS spectrum for $CaCl_2$-type $SiO_2$ at ~63 GPa. As the experimental spectra for these high pressure phases are not currently available, the current results for the $CaCl_2$-type $SiO_2$ provide useful prospect to predict in situ high-pressure XRS spectra.

• Proceeding of EDISON Challenge
• /
• 2014.03a
• /
• pp.478-482
• /
• 2014

Graphene have renewed considerable interest in inorganic, two-dimensional materials for future electronics. However, graphene does not have a bandgap, it is limited to apply directly to transistors and logic devices. Hence, other layered materials such as molybdenum disulphide ($MoS_2$) have been investigated to address this challenge. Here, we find that the nature of contacts plays a more important role than the semiconductor itself. In order to understand the nature of $MoS_2$/metal contacts, we perform density functional theory electronic structure calculations based on linear combination of atomic for the geometry, bonding, binding energy, PDOS, LDOS and electronic structure. We choose Au as a contact metal because it is the most common contact metal. In this paper, we demonstrate $MoS_2$/Au contacts have a more promising potential in flexible nanoelectronics than $MoS_2$ itself.

• Journal of the Korean Chemical Society
• /
• v.57 no.1
• /
• pp.35-39
• /
• 2013

The chemical bonding and elastic properties of $Ti_2AC$ (A = Ga, Tl) have been investigated by means of extended H$\ddot{u}$ckel tight-binding band structure calculations. The bulk modulus of $Ti_2AC$ decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti-A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti-Ga bonds in $Ti_2GaC$ are stronger than Ti-Tl bonds in $Ti_2TlC$.

• Proceeding of EDISON Challenge
• /
• 2013.04a
• /
• pp.238-239
• /
• 2013

We studied the thermal and electron properties of covalent one-dimensional (1D) monatomic linear chains of carbon, particularly carbyne. We found the ${\alpha}$-carbyne (Polyyne, alternating single and triple C-C bond co-existing) is more stable than ${\beta}$-carbyne (Equally-spaced based on C-C double bond) energetically. As investigation of electron density of states (EDOS), polyyne and cumulene had different electronic characteristic, which corresponding metallic and semiconducting respectively. We also calculate the phonon dispersion, phonon density of states (PDOS) and phonon transmission of carbynes.

• Proceeding of EDISON Challenge
• /
• 2016.03a
• /
• pp.308-312
• /
• 2016

2차원 화합물 반도체인 GaS single tetralayer에 존재하는 vacancy defect의 원자구조 및 전자구조 특성을 제일원리계산을 이용하여 연구하였다. 고립된 Ga과 S vacancy를 모델링하기 위해, GaS $4{\times}4$ supercell을 이용하였고 각 vacancy에 대해 symmetry-preserving 구조와 broken symmetry 구조들의 에너지를 계산하여 가장 안정한 결함 원자 구조를 결정하였다. Ga-rich, S-rich condition에서의 formation energy 계산을 통해 vacancy 구조의 생성 가능성을 예측하였다. 안정한 vacancy 구조들에 대해 projected density of states (PDOS)를 clean GaS의 PDOS와 비교 분석함으로써 vacancy에 의한 defect states들을 찾고, 결과적으로 나타나는 전자구조 특성의 변화를 규명하였다.

• Bulletin of the Korean Chemical Society
• /
• v.17 no.12
• /
• pp.1112-1117
• /
• 1996

The electronic structures of twenty-seven isomers of a macrocyclic fulleropyrrolidine are investigated with semi-empirical extended Huckel (EH) molecular orbital method. The geometry of each isomer is determined by the molecular mechanics and dynamics methods based on UFF (universal force field) empirical force field. The calculated geometries, such as the carbon-carbon distances of the fullerene moiety, are in good agreement with those of related fullerene derivatives. The EH calculation shows that the formation of macrocyclic pyrrolidine ring on fullerene moiety results in the reduction of the HOMO-LUMO energy gap. From the graphical analysis of the DOS (density of states), PDOS (projected DOS), and MOOP (molecular orbital overlap population) curves, we can find that this reduction is due to splitting of the HOMO of fullerene moiety, which results from the symmetry-breaking and the distortion of the buckminsterfullerene framework from its ideal icosahedral structure.

• Journal of the Microelectronics and Packaging Society
• /
• v.30 no.3
• /
• pp.94-101
• /
• 2023

Zinc oxide(ZnO) is a semiconductor material with a bandgap of 3.37 eV and an exciton binding energy of 60 meV for various applications. Recently ZnO has been proven to enhance its electrical properties for utilization as an alternative for transparent conducting oxide (TCO) materials. In this study, cation(Al, Ga)-anion(F) single and double doped ZnO thin films were grown by atomic layer deposition (ALD) to enhance the electrical properties. The structural and optical properties of doped ZnO thin films were analyzed, and doping effects were confirmed to electrical characteristics. In single doped ZnO, it was observed that the carrier concentration was increased after doping, acting as a donor to ZnO. Among the single doping elements, F doped ZnO(FZO) showed the highest mobility and conductivity due to the passivation effect of oxygen vacancies. In the case of double doping, higher electrical characteristics were observed compared to single doping. Among the samples, Al-F doped ZnO(AFZO) exhibited the lowest resistance value. This results can be attributed to an increase in delocalized electron states and a decrease in lattice distortion resulting from the differences in ionic radius. The partial density of states(PDOS) was also analyzed and observed to be consistent with the experimental results.

• Bulletin of the Korean Chemical Society
• /
• v.33 no.3
• /
• pp.763-769
• /
• 2012

We investigated the width (N) dependence on the magnetization of N-ZSiC NR with electron and hole doping on the basis of systematic DFT calculations. The critical values of the upper and down critical concentration to give the maximum and zero magnetic moment at edge Si/C atoms by electron/hole doping ($x_{up,e}$, $x_{down,e}$, $x_{up,h}$, and $x_{down,h}$) depend on the width of N-ZSiC NR. Moreover, due to $x_{up,e}\;{\neq}\;x_{up,h}$ and $x_{down,e}\;{\neq}\;x_{down,h}$, the electron and hole doping effect are asymmetry, i.e, the critical electron doping value ($x_{down,e}$) is smaller than the critical hole doping value ($x_{down,h}$) and is almost independent of the width of NZSiC NR though the other critical values of the electron and hole doping that influence the magnetization of N-ZSiC NR depend on the width. It was also found that at $x_{down,e}$ or $x_{down,h}$ doping, the N-ZSiC NR turns into unusual non-magnetic metallic state. The magnetic behavior was discussed based on the band structures and projected density of states (PDOS) under the effect of electron/hole doping.