137 citations · 790 across the 25 of their papers we have counts for
25 papers
Gate-versus defect-induced voltage drop and negative differential resistance in vertical graphene heterostructures
Tae Hyung Kim, Juho Lee, Ryong-Gyu Lee +1
Vertically stacked two-dimensional (2D) van der Waals (vdW) heterostructures based on graphene electrodes represent a promising architecture for next-generation electronic devices.…
Strain-induced metallization and defect suppression at zipper-like interdigitated atomically thin interfaces enabling high-efficiency halide perovskite solar cells
Nikolai Tsvetkov, Byeong Cheul Moon, Jeung Ku Kang +2
Halide perovskite light absorbers have great advantages for photovoltaics such as efficient solar energy absorption, but charge accumulation and recombination at the interface with…
Valley Depolarization in Monolayer Transition-Metal Dichalcogenides with Zone-Corner Acoustic Phonons
Tae-Young Jeong, Soungmin Bae, Seong-Yeon Lee +3
Although single-layer transition-metal dichalcogenides with novel valley functionalities are promising candidate to realize valleytronic devices, the essential understanding of val…
Multi-space excitation as an alternative to the Landauer picture for non-equilibrium quantum transport
Juho Lee, Han Seul Kim, Yong-Hoon Kim
While the Landauer viewpoint constitutes a modern basis to understand nanoscale electronic transport and to realize first-principles implementations of the non-equilibrium Green's…
First-principles-derived effective mass approximation for the improved description of quantum nanostructures
Hyeonwoo Yeo, Jun Seong Lee, Muhammad Ejaz Khan +3
The effective mass approximation (EMA) could be an efficient method for the computational study of semiconductor nanostructures with sizes too large to be handled by first-principl…
Quasi-Fermi level splitting in nanoscale junctions from
Juho Lee, Hyeonwoo Yeo, Yong-Hoon Kim
The splitting of quasi-Fermi levels (QFLs) represents a key concept utilized to describe finite-bias operations of semiconductor devices, but its atomic-scale characterization rema…
Semimetallicity and Negative Differential Resistance from Hybrid Halide Perovskite Nanowires
Muhammad Ejaz Khan, Juho Lee, Seongjae Byeon +1
In the rapidly progressing field of organometal halide perovskites, the dimensional reduction could open up new opportunities for device applications. Herein, taking the recently s…
Odd-even phonon transport effects in strained carbon atomic chains bridging graphene nanoribbon electrodes
Hu Sung Kim, Tae Hyung Kim, Yong-Hoon Kim
Based on first-principles approaches, we study the ballistic phonon transport properties of finite monatomic carbon chains stretched between graphene nanoribbons, an - hy…
Constrained-search density functional study of quantum transport in two-dimensional vertical heterostructures
Han Seul Kim, Yong-Hoon Kim
Based on a microcanonical picture that maps the steady-state quantum transport process to a drain-to-source excitation, we develop a constrained-search density functional formalism…
Origin and Control of Polyacrylonitrile Alignments on Carbon Nanotube and Graphene Nanoribbon
Juho Lee, Ji Il Choi, Art E. Cho +3
While one of the most promising applications of carbon nanotubes (CNTs) is to enhance polymer orientation and crystallization to achieve advanced carbon fibers, the successful real…
Stretching-induced conductance variations as fingerprints of contact configurations in single-molecule junctions
Yong-Hoon Kim, Hu Sung Kim, Juho Lee +2
Molecule-electrode contact atomic structures are a critical factor that characterizes molecular devices, but their precise understanding and control still remain elusive. Based on…
Controlling transport properties of graphene nanoribbons by codoping-induced edge distortions
Hyo Seok Kim, Seong Sik Kim, Han Seul Kim +1
One notable manifestation of the peculiar edge-localized states in zigzag graphene nanoribbons (zGNRs) is the p-type (n-type) characteristics of nitrogen (boron) edge-doped GNRs, a…
Carbon nanobuds based on carbon nanotube caps: A first-principles study
Ji Il Choi, Hyo Seok Kim, Han Seul Kim +3
Based on density functional theory calculations, we here show that the formation of a fullerene C carbon "nanobud" (CNB) on carbon nanotube (CNT) caps is energetically more…
Recent progress in atomistic simulation of electrical current DNA sequencing
Han Seul Kim, Yong-Hoon Kim
We review recent advances in the DNA sequencing based on the measurement of transverse electrical currents. Device configurations proposed in the literature are classified accordin…
Atomistic Mechanisms of Codoping-Induced p- to n-Type Conversion in Nitrogen-Doped Graphene
Hyo Seok Kim, Han Seul Kim, Seong Sik Kim +1
It was recently shown that nitrogen-doped graphene (NG) can exhibit both p- and n-type characters depending on the C-N bonding nature, which represents a significant bottleneck for…
Conductance recovery and spin polarization in boron and nitrogen codoped graphene nanoribbons
Seong Sik Kim, Han Seul Kim, Hyo Seok Kim +1
We present an ab initio study of the structural, electronic, and quantum transport properties of B-N-complex edge-doped graphene nanoribbons (GNRs). We find that the B-N edge codop…
Prediction of ultra-high ON/OFF ratio nanoelectromechanical switching from covalently-bound C60 chains
Han Seul Kim, Jhinhwan Lee, Yong-Hoon Kim
Applying a first-principles computational approach, we have systematically analyzed the effects of [2+2] cycloaddition oligomerization of fullerene C60 chains on their junction ele…
Distinct mechanisms of DNA sensing based on N-doped carbon nanotubes with enhanced conductance and chemical selectivity
Han Seul Kim, Seung Jin Lee, Yong-Hoon Kim
Carrying out first-principles calculations, we study N-doped capped carbon nanotube (CNT) electrodes applied to DNA sequencing. While we obtain for the face-on nucleobase junction…
Excitonic optical spectrum of semiconductors obtained by time-dependent density-functional theory with the exact-exchange kernel
Yong-Hoon Kim, Andreas Goerling
Applying the novel exact-exchange (EXX) Kohn-Sham method within time-dependent density-functional theory, we obtained the optical absorption spectrum of bulk silicon in good agreem…
Exact Kohn-Sham exchange kernel for insulators and its long-wavelength behavior
Yong-Hoon Kim, Andreas Goerling
We present an exact expression for the frequency-dependent Kohn-Sham exact-exchange (EXX) kernel for periodic insulators, which can be employed for the calculation of electronic re…
Optical excitations of Si by time-dependent density-functional theory based on the exact-exchange Kohn-Sham band structure
Yong-Hoon Kim, Martin Staedele, Andreas Goerling
We calculate the imaginary part of the frequency-dependent dielectric function of bulk silicon by applying time-dependent density-functional theory based on the exact-exchange (EXX…
Object-oriented construction of a multigrid electronic-structure code with Fortran 90
Yong-Hoon Kim, In-Ho Lee, Richard M. Martin
We describe the object-oriented implementation of a higher-order finite-difference density-functional code in Fortran 90. Object-oriented models of grid and related objects are con…
One-way multigrid method in electronic structure calculations
In-Ho Lee, Yong-Hoon Kim, Richard Martin
We propose a simple and efficient one-way multigrid method for self-consistent electronic structure calculations based on iterative diagonalization. Total energy calculations are p…
Two-dimensional limit of exchange-correlation energy functional approximations in density functional theory
Yong-Hoon Kim, In-Ho Lee, Satyadev Nagaraja +3
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional…