NUMERICAL SIMULATION (DFT, Comsol, MD)

[7]

• Coupled molecular dynamics, nudged elastic band (NEB), and density functional theory (DFT) to trace the strain-driven 2H↔1T transition in seed-layer MoS₂

•  Showed that thinner Mo layers lower the 2H-to-1T transition barrier and that substrate interactions stabilize the metallic 1T phase at the interface

• Explained how strain evolution selects phase, enabling single-step, low-temperature 4-inch wafer-scale 1T/2H patterning

Under Review, Small 2026 Invited

[6] 

• Built a multi-scale numerical framework — FDTD optical modeling + experiment-constrained Monte Carlo random resistor network with approximate Bayesian computation (MC–RRN/ABC)

• Ruled out optical-field redistribution and pinned the nonmonotonic response to hetero-phase network topology in MoS₂ hole-transport layers

• Showed that connectivity, not 1T fraction, decouples hole extraction from dark current in NIR organic photodetectors

Under Review, Small 2026 Invited

 [5]

• The introduced multi-scale approach included plasma diagnostics, kinetic modeling, and atomic simulation that can link plasma behavior, supported by experimental validation

• The findings establish fundamental workflow for plasma-based processing of 2D materials, delivering deep understanding of how plasma drives surface reactions and phase evolution

Chemical Engineering Journal 2026 527

[4]

• Adsorption energy (Gibbs formation energy) of CC and HQ molecules on WO3 (001) surface

• Planar-averaged-charge density difference with z-coordinated for CC/WO3 and HQ/WO3 interface

Energy & Environmental Materials 2025  8 (2) e12842

[3]

• Density functional theory (DFT) calculation

• Electron-transfer mechanism for 1T-WS2 and graphene form a heterojunction

• Understand the internal polarization field (IPF) at interface of W and graphene

Advanced Materials 2025 37 (26) 2411211

특허등록 US12,129,547

(Front Cover)

[2]

• Density functional theory (DFT) calculation

• Density of state (DOS) for 1T-WS2 with/without Vw,s and 2H-WS2 with/without Vw,s after structural relaxation

• Band-gap of Phase structural WS2 depending on vacancy  

Small Science 2024 4 2300202

(Front Cover)

[1]

• 3 mixed gases plasma etching_spin-polarized total density of states (DOS)

• Formation energy of the defective MoS2 surface as functions of S chemical potential

• Density functional theory (DFT) calculation-VASP

Chemistry of Materials 2023 35, 1016-1028

(Cover)

특허등록 KR10-2581832