PUBLICATIONS
2017
Debangshu Mukherjee, Gregory Stone, Donghwa Lee, Venkatraman Gopalan, Nasim Alem, "Atomic Resolution Imaging and Spectroscopy of Congruent LiNbO3", In preparation
Shinbuhm Lee, Tricia L. Meyer, John Nichols, Dongkyu Lee, Changhee Sohn, Donghwa Lee, S. S. Ambrose Seo, John W. Freeland, Tae Won Noh, Ho Nyung Lee, "Origin of suppression of metal-insulator transition in thin VO2 films", In preparation
Dongkyu Lee, Shinbuhm Lee, Tricia L. Meyer, John Nichols, Changhee Sohn, Donghwa Lee, S. S. Ambrose Seo, John W. Freeland, Tae Won Noh, Ho Nyung Lee, "Crystallographic Orientation Dependent Oxygen Electrocatalysis in Epitaxial La2-xSrxCuO4-y Thin Films", In preparation
Donghwa Lee, "Incoherent variation of electronic and optical property during phase transition of Na3Sc2(PO4)3 from First-Principle calculations: New concept of crystallographic change", In preparation
Donghwa Lee, Nicole Adelstein, Jonathan DuBois, and Vincenzo Lordi, “Exchange interactions of paramagnetic noises on α-Al2O3 substrates from First-Principles calculations”, In preparation
B. Mitchell, N. Hernandez, D. Lee, A. Koizumi, Y. Fujiwara, V. Dierolf, "Meta-stability of Eu centers in GaN resulting from a change in the charge state of local vacancy defects", In preparation
Kyeongrok Shin, Sung-hun Kim, and Donghwa Lee, "First-principles investigation on the variation of A2BX4 (B=Cu2+) structure for high efficient perovskite solar cell", Submitted
Yeon Hoo Kim, Ji soo Park, You-Rim Choi, Seo Yun Park, Seonyong Lee, Woonbae Sohn, Young-Seok Shim, Jong-Heun Lee, Chong Rae Park, Donghwa Lee, and Ho Won Jang,"Unprecedented enhancement of room temperature ammonia detection at ppb levels in chemically fluorinated graphene oxide", Submitted
Jiangzhao Chen, Donghwa Lee, and Nam-Gyu Park, "Stabilizing Ag electrode and Reducing I-V Hysteresis via Suppression of Iodide Migration in Perovskite Solar Cell", Submitted
Bohee Hwang, Chungwan Gu, Donghwa Lee, and Jang-Sik Lee, "Effect of Halide-Mixing on the Switching Behaviors of Organic-Inorganic Hybrid Perovskite Resistive Switching Memory", Sci. Rep., Accepted
Nicole Adelstein, Donghwa Lee, Jonathan DuBois, KG Ray, JB Varley, and Vincenzo Lordi, “Magnetic stability of oxygen defects on the SiO2 surface”, AIP Adv., 7(2), 025110 (2017)
Un-Bin Han, Donghwa Lee, Jang-Sik Lee, "Reliable current changes with selectivity ratio above 109 observed in lightly doped zinc oxide films", NPG Asia Mater., 9, e351 (2017) ; doi:10.1038/am.2017.5
Yoon Hwa Kim, Paulraj Arunkumar, Bo Young Kim, Sanjith Unithrattil, Eden Kim, Su-Hyun Moon, Jae Young Hyun, Ki Hyun Kim, Donghwa Lee, Jong-Sook Lee, Won Bin Im, "A zero thermal quenching phosphor", Nat. Mater., (2017); DOI: 10.1038/NMAT4843
2016
Donghwa Lee, V. Gopalan, and S. R. Phillpot, "Depinning of the ferroelectric domain wall in congruent LiNbO3", Appl. Phys. Lett., 109(9), 082905 (2016)
Donghwa Lee, "The Effect of Domain Wall on Defect Energetics in Ferroelectric LiNbO3 from Density Functional Theory Calculations“, J. Korean Ceram. Soc., 53(3), 312-316 (2016)
Su-Hyun Moon, Yoon Hwa Kim, Dong-Chun Cho, Eui-Chol Shin, Donghwa Lee, Won Bin Im, Jong-Sook Lee, "Sodium ion transport in polymorphic scandium NASICON analog Na3Sc2(PO4)3 with new dielectric spectroscopy approach for current-constriction effects", Solid State Ionics, 289, 55-71 (2016)
2015
Shinbuhm Lee, Tricia L. Meyer, John Nichols, Dongkyu Lee, Changhee Sohn, Donghwa Lee, S. S. Ambrose Seo, John W. Freeland, Tae Won Noh, Ho Nyung Lee, "Electronic structure and insulating gap opening in epitaxial VO2 polymorphs", APL Mater., 3, 126109 (2015)
Jeremy McMinis, Raymond C. Clay III, Donghwa Lee, Miguel A. Morales, “Molecular to atomic phase transition in hydrogen under high pressure”, Phys. Rev. Lett., 114, 105305 (2015)
2014
Tuan Anh Pham, Donghwa Lee, Eric Schwegler, Giulia Galli “Interfacial Effects on the Band Edges of Functionalized Si Surfaces in Liquid Water”, J. Am. Chem. Soc., 136 (49), 17071–17077 (2014).
Donghwa Lee, Jonathan DuBois, Yosuke Kanai, “Importance of Excitonic Effect in Charge Separation at Quantum-Dot/Organic Interface: First-Principles Many-Body Calculations”, Nano Lett., 14 (12), 6884–6888 (2014)
Karl Börjesson, Dušan Ćoso, Victor Gray, Jeffrey C. Grossman, Jingqi Guan, Charles B.
Harris, Norbert Hertkorn, Zongrui Hou, Yosuke Kanai, Donghwa Lee et al., “Exploring the Potential of Fulvalenedimetals as Platforms for Photo-Thermal Storage: Computations, Syntheses, Structures, Kinetics, and Catalysis”, Chem. Eur. J., 20, 1-19 (2014)
Donghwa Lee, B. Mitchell, Y. Fujiwara, V. Dierolf, “Thermodynamics and Kinetics of Three Mg-H-VN complexes in Mg:GaN from Combined First-Principles Calculation and Experiment”, Phys. Rev. Lett., 112, 205501 (2014)
Donghwa Lee, Eric Schwegler, Yosuke Kanai, “Dependence of Water Dynamics on Molecular Adsorbates at Hydrophobic Surface: A First Principles Molecular Dynamics Study”, J. Phys. Chem. C, 118, 8508-8513 (2014)
Donghwa Lee, Jonathan DuBois, Vincenzo Lordi, “Identification of the local sources of paramagnetic noise in superconducting qubit devices fabricated on α-Al2O3 substrates using density-functional calculations”, Phys. Rev. Lett. 112, 017001 (2014). Selected as an editors’ suggestion for January 10, 2014 issue
Minki Hong, Donghwa Lee, Simon R. Phillpot and Susan B. Sinnott,” “A Mechanism for TiO2 Formation on Stepped TiN (001) from First-Principles Calculations”, J. Phys. Chem. C, 118, 384-388 (2014)
2013
B. Mitchell, Donghwa Lee, D. Lee, Y. Fujiwara, V. Dierolf, “Vibrationally induced center reconfiguration in co-doped GaN:Eu, Mg epitaxial layers: local hydrogen migration vs. activation of non-radiative channels”, Appl. Phys. Lett. 103, 242105 (2013).
B. Mitchell, Donghwa Lee, D. Lee, A. Koizumi, Y. Fujiwara, V. Dierolf, “Electron-Beam-Induced Migration of Hydrogen in Mg-doped GaN using Eu as a Probe”, Phys. Rev. B. 88, 121202 (R) (2013).
Greg Stone, Donghwa Lee, Haixuan Xu, Simon Phillpot, and Volkmar Dierolf, “Local probing of the interaction between intrinsic defects and ferroelectric domain walls in lithium niobate”, Appl. Phys. Lett. 102, 042905 (2013).
2012
Donghwa Lee, and Yosuke Kanai, “Role of Four-Fold Coordinated Titanium and Quantum Confinement in CO2 Reduction at Titania Surface”, J. Am. Chem. Soc. 134, 20266-20269 (2012).
F. Douglas Pleticha, Donghwa Lee, Susan B. Sinnott, Igor L. Bolotin, Michael W. Majeski, Luke Hanley, “Acetylene Ion-Enhanced Bonding of PbS Nanoparticles to Quaterthiophene in Thin Films”, J. Phys. Chem. C 116, 21693-21698 (2012).
Harpham, M. R.; Nguyen, S. C.; Hou, Z.; Grossman, J. C.; Harris, C. B.; Mara, M. W.; Stickrath, A. B.; Kanai, Y.; Kolpak, A. M.; Donghwa Lee et al., “X-ray Transient Absorption and Picosecond IR Spectroscopy of Fulvalene(tetracarbonyl)diruthenium on Photoexcitation”, Angew. Chem. Int. Ed. 51, 7692–7696 (2012).
Donghwa Lee, and Yosuke Kanai, “Biomimetic Carbon Nanotube for Catalytic CO2 Hydrolysis: First-Principles Investigation on the Role of Oxidation State and Metal Substitution in Porphyrin”, J. Phys. Chem. Lett. 3, 1369–1373 (2012).
Cheng, Y.-T.; Shan, T.-R.; Devine, B.; Donghwa Lee; Liang, T.; Hinojosa, B. B.; Phillpot, S. R.; Asthagiri, A.; Sinnott, S. B. “Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials”, Surf. Sci. 606, 1280-1288 (2012).
2011
R. K. Behera, C. Lee, Donghwa Lee, A. N. Morozovska, S. B. Sinnott, A. Asthagiri, V. Gopalan, and S. R. Phillpot, “Structure and Energetics of 180 Domain Walls in PbTiO3 by Density Functional Theory”, J. Phys.: Condens. Matter 23, 175902 (2011).
Donghwa Lee, H. Xu, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Shape of Ferroelectric Domains in LiNbO3 and LiTaO3 from Defect/Domain-Wall Interactions”, Appl. Phys. Lett. 98, 092903 (2011).
2010
H. Xu, Donghwa Lee, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot, Interactions of Defects and Domain Walls in LiNbO3 – Insights from Simulation, IOP Conf. Ser.: Mater. Sci. Eng. 15, 012003 (2010).
H. Xu, A. Chernatynskiy, Donghwa Lee, S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Stability and charge transfer levels of extrinsic defects in LiNbO3”, Phys. Rev. B 82, 184109 (2010).
A. Vasudevarao, A.N. Morozovska, S. Bhattacharyya, Donghwa Lee, S. Jesse, I. Grinberg, Y. Li, S. Choudhury, P. Wu, K. Seal, A.M. Rappe, S.V. Svechnikov, E.A. Eliseev, S. R. Phillpot, L.Q. Chen, V. Gopalan, and S.V. Kalinin, “Correlated polarization switching in the proximity of a 180 degrees domain wall”, Phys. Rev. B 82, 024111 (2010).
Donghwa Lee, H. Xu, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Structure and Energetics of Ferroelectric Domain Walls in LiNbO3 from atomic level simulations”, Phys. Rev. B 82, 014104 (2010)
Bryce Devine, I. Jang, T. Kemper, Donghwa Lee, J. D. Gale, N. Iordanova, and S. B. Sinnott, “A Multilevel Computational Analysis of Surface Chemical Reactions Predicted for Fluorocarbon Polyatomic Deposition on Diamond”, J. Phys. Chem. C 114, 12535-12544 (2010)
H. Xu , Donghwa Lee, S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Structure and diffusion of intrinsic defect complexes in LiNbO3 from density functional theory calculations”, J. Phys: Condens. Matter 22, 135002 (2010).
2009
Donghwa Lee, R. K. Behera, P. Wu, H. Xu, S. B. Sinnott, S. R. Phillpot, L.-Q. Chen and V. Gopalan, “Mixed Bloch-like and Néel-like Character to 180 Ferroelectric Walls in Lithium Niobate”, Phys. Rev. B 80, 060102 (R) (2009). Selected for August 24, 2009 issue of Virtual Journal of Nanoscale Science & Technology.
H. Xu, Donghwa Lee, S. B. Sinnott, V. Gopalan, V. Dierolf, and S. R. Phillpot, “Er Defects in LiNbO3 from Density Functional Theory Combined with Thermodynamic Calculations”, Phys. Rev. B 80, 144104 (2009).
2008
H. Xu, Donghwa Lee, J. He, S. B. Sinnott, V. Gopalan, V. Dierolf and S. R. Phillpot, “Stability of Intrinsic Defects and Defect Clusters in LiNbO3 from Density Functional Theory Calculations”, Phys. Rev. B 78, 174103 (2008).