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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…
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…
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…
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…
Electronic and Structural Properties of Carbon Nano-Horns
Savas Berber, Young-Kyun Kwon, David Tomanek
We use parametrized linear combination of atomic orbitals calculations to determine the stability, optimum geometry and electronic properties of nanometer-sized capped graphitic co…
Unusually High Thermal Conductivity of Carbon Nanotubes
Savas Berber, Young-Kyun Kwon, David Tomanek
Combining equilibrium and non-equilibrium molecular dynamics simulations with accurate carbon potentials, we determine the thermal conductivity of carbon nanotubes and its depe…