3.1k citations · 3.6k across the 27 of their papers we have counts for
27 papers
Interfacial Magnetic Anisotropy of Iron-Adsorbed Ferroelectric Perovskites: First-Principles and Machine Learning Study
Dameul Jeong, Seoung-Hun Kang, Young-Kyun Kwon
The advancement of spin-based devices as a replacement for CMOS technology demands lower spin-switching energy in ferromagnetic (FM) materials. Ferroelectric (FE) materials offer a…
Establishing Epitaxial Connectedness in Multi-Stacking: The Survival of Thru-Holes in Thru-Hole Epitaxy
Youngjun Lee, Seungjun Lee, Jaewu Choi +2
Thru-hole epitaxy has recently been reported to be able to grow readily detachable domains crystallographically aligned with the underlying substrate over 2D mask material transfer…
Charge-to-spin conversion in twisted graphene/WSe heterostructures
Seungjun Lee, D. J. P. de Sousa, Young-Kyun Kwon +4
We investigate the twist angle dependence of spin-orbit coupling (SOC) proximity effects and charge-to-spin conversion (CSC) in graphene/WSe heterostructures from first princip…
Thru-Hole Epitaxy: Is Remote Epitaxy Really Remote?
Dongsoo Jang, Chulwoo Ahn, Youngjun Lee +6
The remote epitaxy was originally proposed to grow a film, which is not in contact but crystallographically aligned with a substrate and easily detachable due to a van der Waals ma…
Importance of anisotropic Coulomb interactions in the electronic and magnetic properties of MnO
Sangmoon Yoon, Sangmin Lee, Subeen Pang +2
We report the importance of anisotropic Coulomb interactions in DFT+U calculations of the electronic and magnetic properties of MnO. The effects of anisotropic interactions…
Simple linear response model for predicting energy band alignment of two-dimensional vertical heterostructure
Javad G. Azadani, Seungjun Lee, Hyeong-Ryul Kim +4
The Anderson and midgap models are often used in the study of semiconductor heterojunctions, but for van der Waals (vdW) vertical heterostructures they have shown only very limited…
Versatile Physical Properties of a Novel Two-Dimensional Materials Composed of Group IV-V Elements
Seungjun Lee, Young-Kyun Kwon
Owing to the fascinating physical characteristics of two-dimensional (2D) materials and their heterostructure, much effort has been devoted to exploring their basic physical proper…
Effects of paramagnetic fluctuations on the thermochemistry of MnO (100) surfaces in the oxygen evolution reaction
Sangmoon Yoon, Kyoungsuk Jin, Sangmin Lee +3
We investigated the effects of paramagnetic (PM) fluctuations on the thermochemistry of the MnO(100) surface in the oxygen evolution reaction (OER) using the "noncollinear magnetic…
Unveiling Giant Hidden Rashba Effects in Two-Dimensional SiBi
Seungjun Lee, Young-Kyun Kwon
Recently, it has been known that the hidden Rashba (R-2) effect in two-dimensional materials gives rise to a novel physical phenomenon called spin-layer locking (SLL). However, not…
Symmetry-Protected Degeneracies in the Electronic Band Structure of Oxidized Black Phosphorous
Seoung-Hun Kang, Jejune Park, Sungjong Woo +1
We explore the oxidation of a single layer of black phosphorous using ab initio density functional theory calculation. We search for the equilibrium structures of phosphorene oxide…
Symmetry dictated grain boundary state in a two-dimensional topological insulator
Hyo Won Kim, Seoung-Hun Kang, Hyun-Jung Kim +10
Structural imperfections such as grain boundaries (GBs) and dislocations are ubiquitous in solids and have been of central importance in understanding nature of polycrystals. In ad…
Strain Effects on Phase Transitions in Transition Metal Dichalcogenides
Seoung-Hun Kang, Young-Kyun Kwon
We perform density functional theory calculation to investigate the structural and electronic properties of various two-dimensional transition metal dichalcogenides, MX (MTi…
Low Lattice Thermal Conductivity of a Two-Dimensional Phosphorene Oxide
Seungjun Lee, Seoung-Hun Kang, Young-Kyun Kwon
A fundamental understanding of the phonon transport mechanism is important for optimizing the efficiency of thermoelectric devices. In this study, we investigate the thermal transp…
Noncollinear magnetic sampling method for paramagnetic Mott insulator MnO
Sangmoon Yoon, Seoung-Hun Kang, Sangmin Lee +4
We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the s…
Ab initio Study of Aspirin Adsorption on Single-walled Carbon and Carbon Nitride Nanotubes
Yongju Lee, Dae-Gyeon Kwon, Gunn Kim +1
We use ab intio density functional theory to investigate the adsorption properties of acetylsalicylic acid or aspirin on a (10, 0) carbon nanotube (CNT) and a (8, 0) triazine-based…
Rigid Unit Modes in - Hybridized Carbon Systems: Origin of Negative Thermal Expansion
Cheol-Woon Kim, Seoung-Hun Kang, Young-Kyun Kwon
Using density functional theory combined with quasi-harmonic approximation, we investigate the thermal expansion behaviors of three different types (α, β, and γ) of graphyne which…
Is hexagonal boron nitride always good as a substrate for carbon nanotube-based devices?
Seoung-Hun Kang, Gunn Kim, Young-Kyun Kwon
Hexagonal boron nitride sheets have been noted especially for their enhanced properties as substrates for sp2 carbon-based nanodevices. To evaluate whether such enhanced properties…
Carbon nanotubes with atomic impurities on boron nitride sheets under applied electric fields
Seoung-Hun Kang, Gunn Kim, Young-Kyun Kwon
We perform first-principles calculations to investigate the structural and electronic properties of metal-doped (10, 0) carbon nanotubes (CNTs) on a single hexagonal boron nitride…
Molecular adsorption study of nicotine and caffeine on the single-walled carbon nanotube from first principles
Hyung-June Lee, Gunn Kim, Young-Kyun Kwon
Using first-principles calculations, we investigate the electronic structures and binding properties of nicotine and caffeine adsorbed on single-walled carbon nanotubes to determin…
Adsorption properties of a nitrogen atom on the anionic golden fullerene Au
Gunn Kim, Chan-young Lim, Seoung-Hun Kang +1
Using density functional theory, we examine a nitrogen-doped anionic golden cage (NAu). For the exohedral adsorption that is more stable than the endohedral doping, the br…
Electrical transport in small bundles of single-walled carbon nanotubes: intertube interaction and effects of tube deformation
Taekyung Kim, Gunn Kim, Woon Ih Choi +2
We report a combined electronic transport and structural characterization study of small carbon nanotube bundles in field-effect transistors (FET). The atomic structures of the bun…
Band gap control of small bundles of carbon nanotubes using applied electric fields: A density functional theory study
Gunn Kim, J. Bernholc, Young-Kyun Kwon
Electrostatic screening between carbon nanotubes (CNTs) in a small CNT bundle leads to a switching behavior induced by electric field perpendicular to the bundle axis. Using a firs…
Tunable charge donation and spin polarization of metal adsorbates on graphene using applied electric field
Jae-Hyeon Parq, Jaejun Yu, Young-Kyun Kwon +1
Metal atoms on graphene, when ionized, can act as a point charge impurity to probe a charge response of graphene with the Dirac cone band structure. To understand the microscopic p…
Designing rigid carbon foams
Sora Park, Kritsada Kittimanapun, Jeung-Sun Ahn +2
We use ab initio density functional calculations to study the stability, elastic properties and electronic structure of sp2 carbon minimal surfaces with negative Gaussian curvature…