Baibai Liu, Jie Hu, Dongmei He, Le Bai, Qian Zhou, Wenqi Wang, Cunyun Xu, Qunliang Song, Donghwa Lee, Pengjun Zhao, Feng Hao, Xiaobin Niu, Zhigang Zang, Jiangzhao Chen, “Simultaneous Passivation of Bulk and Interface Defects with Gradient 2D/3D Heterojunction Engineering for Efficient and Stable Perovskite Solar Cells”, ACS Appl. Mater. Interfaces, Published Online (2022).
Jangseop Lee, Seonghun Kim, Sangmin Lee, Sanghyun Ban, Seongjae Heo, Donghwa Lee, Oleksandr Mosendz, and Hyunsang Hwang, “Improving the SiGeAsTe Ovonic Threshold Switching (OTS) Characteristics by Microwave Annealing for Excellent Endurance (> 1011) and Low Drift Characteristics”, IEEE VLSI Symposium 2022, Accepted.
Youngkwang Kim, June Ho Lee, Young Hwa Jung, Donghwa Lee*, and Junwoo Son*, “Cooperative coupling of anisotropic phonon modes intensifies visible thermochromism in layered α-MoO3”, Materials Horizon, (2022).
Seungwoo Lee, Seong Hun Kim, Seungyeol Oh, Dongwa Lee, Hyunsang Hwang*, “Effect of the Oxygen Composition Control of HfOx Films on Threshold and Memory Switching Characteristics for Hybrid Memory Applications”, Adv. Electronic Mater., 2022, 2101257 (2022).
Wan Jae Dong, Ishtiaque Ahmed Navid, Yixin Xiao, Tae Hyung Lee, Jin Wook Lim, Donghwa Lee, Ho Won Jang*, Jong-Lam Lee*, and Zetian Mi*, “Bi catalysts supported on GaN nanowires toward efficient photoelectrochemical CO2 reduction”, J. Mater. Chem. A, 2022, 10, 7869-7877 (2022).
Gyujin Song, June Ho Lee, Sangyeop Lee, Dong-Yeob Han, Sungho Choi, Myung-Jun Kwak, Ji-Hyun Jang, Donghwa Lee*, and Soojin Park*, “Highly stable germanium microparticle anodes with a hybrid conductive shell for high volumetric and fast lithium storage”, ACS Appl. Mater. Interfaces, 2022, 14, 750-760 (2022).
Dongmei He, Tingwei Zhou, Baibai Liu, Le Bai, Wenqi Wang, Hongkuan Yuan, Cunyun Xu, Qunliang Song, Donghwa Lee, Zhigang Zang*, Liming Ding*, Jiangzhao Chen*, “Interfacial defect passivation by novel phosphonium salts yields 22% efficiency perovskite solar cells: experimental and theoretical evidence”, EcoMat, 4.1 (2022).
Seung Ju Kim, Tae Hyung Lee, June-Mo Yang, Jin Wook Yang, Yoon Jung Lee, Min-Ju Choi, Sol A Lee, Jun Min Suh, Kyung Ju Kwak, Ji Hyun Baek, In Hyuk Im, Da Eun Lee, Jae Young Kim, Jaehyun Kim, Ji Su Han, Soo Young Kim, Donghwa Lee*, Nam-Gyu Park*, Ho Won Jang*, “Vertically aligned two-dimensional halide perovskites for reliably operable artificial synapses”, Mater. Today, 52. 19-30 (2022).


Wenqi Wang, Qian Zhou, Dongmei He, Baibai Liu, Le Bai, Cunyun Xu, Qunliang Song, Pengjun Zhao, Cong Chen, Kuan Sun, Hua Yang, Zhigang Zang, Donghwa Lee* ,Jiangzhao Chen*, “Self-formed multifunctional grain boundary passivation layer achieving 22.4% efficient and stable perovskite solar cells”, Solar RRL, 2021, 210-0893 (2021).
Sangmin Lee, Jangsub Lee, Seonghun Kim, Donguk Lee, Donghwa Lee, Hyunsang Hwang*, “Mg-Te OTS selector with Low Ioff ( < 100 pA), Fast Switching Speed (τd = 7 ns), and High Thermal Stability (400 °C / 30min) for X-point Memory Applications”, 2021 Symposium on VLSI Technology, 2021, pp. 1-2. (2021).
Xin Zuo, Bohyung Kim, Baibai Liu, Dongmei He, Le Bai, Wenqi Wang, Cunyun Xu, Qunliang Song, Chunyang Jia, Zhigang Zang, Donghwa Lee*, Xiong Li*, Jiangzhao Chen*,”Passivating buried interface via self-assembled novel sulfonium salt toward stable and efficient perovskite solar cells”, Chem. Eng. J., 133209 (2021).
Seonghwa Jeong, Seongrok Seo, Hyunwoo Yang, Hyoungmin Park, Sooeun Shin, Hyungju Ahn, Donghwa Lee, Jong Hyeok Park*, Nam-Gyu Park*, and Hyunjung Shin*, “Cyclohexylammonium-Based 2D/3D Perovskite Heterojunction with Funnel-Like Energy Band Alignment for Efficient Solar Cells (23.91%)”, Adv. Energy Mater., 2102236 (2021).
Eun Ho Kim, June Ho Lee, Seong Hun Kim, Jun Hyeong Gu, Donghwa Lee*, “A-site effect on oxidation process of Sn-halide perovskite: first-principles calculations”, J. Phys. Chem. Lett., 12, 9691-9696 (2021).
Odongo Francis Ngome Okello, Kyung-Yeon Doh, Hye Su Kang, Kyung Song, Yong-Tae Kim, Kwang Ho Kim, Donghwa Lee*, Si-Young Choi*, ” Visualization of transition metal decoration on h-BN surface”,  Nano Letters, (2021).
Do Hyung Chun, Yunseop Shin, Eun Ho Kim, Yung Ji Choi, Ryan Rhee, Donghwa Lee*, Dongho Kim*, and Jong Hyeok Park*, “Unnatural Hygroscopic Property of Nicotinic Acid by Restructuring Molecular Density: Self-Healing Halide Perovskites “, J. Phys. Chem. Lett., 12, 8932−8938 (2021).
Anupam Giri*, Manish Kumar, Jaeseon Kim, Monalisa Pal, Writam Banerjee, Revannath Dnyandeo Nikam, Junghyeok Kwak, Minsik Kong, Seong Hun Kim, Kaliannan Thiyagarajan, Geonwoo Kim, Hyunsang Hwang, Hyun Hwi Lee, Donghwa Lee*, Unyong Jeong*, “Surface diffusion and epitaxial self-planarization for wafer-scale single grain metal chalcogenide thin films”, Adv. Mater., 2102252 (2021).
Pengyu Su, Le Bai, Huan Bi, Baibai Liu, Shi Chen, Donghwa Lee, Hua Yang, Cong Chen*, Zhigang Zang, Jiangzhao Chen,* “Interfacial gradient energy band alignment modulation via ion exchange reaction toward efficient and stable methylammonium-free Dion-Jacobson quasi-2D perovskite solar cells”, J. Power Sources, 506, 230213 (2021).
Pengyu Su, Le Bai, Huan Bi, Baibai Liu, Dongmei He, Wenqi Wang, Xiaobing Cao*, Shi Chen, Donghwa Lee, Hua Yang, Zhigang Zang, Jiangzhao Chen*, “Crystal Orientation Modulation and Defect Passivation for Efficient and Stable Methylammonium-Free Dion-Jacobson Quasi-2D Perovskite Solar Cells”, ACS Appl. Mater. Interfaces, 13, 25, 29567-29575 (2021).
Changhyo Sun, Sang-Jin Ko, Soonho Jung, Donghwa Lee, Jung Gu Kim*, Yunseok Kim*, “Visualization of electrochemical behavior in carbon steel assisted by machine learning”, Appl. Surf. Sci., 563, 150412 (2021).
Writam Banerjee*, Seonghun Kim, Seungwoo Lee, Donghwa Lee, Hyunsang Hwang*, “Deep Insight into Steep-Slope Threshold Switching with Record Selectivity (> 4×10^10) Controlled by Metal-Ion Movement through Vacancy-Induced-Percolation Path: Quantum-Level Control of Hybrid-Filament”, Adv. Funct. Mater., 2104054 (2021).
Dennis Meier*, Nagarajan Valanoor, Qi Zhang, Donghwa Lee, “Domains and domain walls in ferroic materials”, J. Appl. Phys., 129, 230401 (2021).
Writam Banerjee*, Seong Hun Kim, Seungwoo Lee, Donghwa Lee, Hyungsang Hwang*, “An efficient approach based on tuned nanoionics to maximize memory charactristics in Ag-based devices”, Adv. Electronic Mater., 7, 2100022(2021).
Youngjun Park, Seong Hun Kim, Donghwa Lee*, and Jang-Sik Lee*, “Designing zero-dimensional dimer-type all-inorganic perovskites for ultra-fast switching memory”, Nat. Commun., 12, 3527(2021).
Gyuri Park, Byunghwa Kang, Soyeon Park, Donghwa Lee*, Seung Soo Oh*, “A unified computational view of DNA duplex, triplex, tetraplex and their donor-acceptor interactions”, Nucleic Acids Research, 49, 9, 4919-4933 (2021).
Jun Min Suh, Ki Chang Kwon, Tae Hyung Lee, Changyeon Kim, Chung Won Lee, Young Geun Song, Seokhoon Choi, Sung Hwan Cho, Mohammadreza Shokouhimehr, Chong-Yun Kang, Young-Seok Shim, Donghwa Lee*, Ho Won Jang*, “Edge-exposed WS2 on 1D Nanostructures for Highly Selective NO2 Sensor at Room Temperature”, Sensors and Actuators: B. Chemical, 333, 129566 (2021).
Younghoon Kim, Pronoy NandiDonghwa Lee, Hyunjung Shin*, “Stabilization of 3-D Trigonal Phase in Guanidinium (C(NH2)3) Lead Triiodide (GAPbI3)”, Appl. Surf. Sci., 542, 148575 (2021).
Jin Woo Park, Yeongsu Lim, Kyung-Yeon Doh, Min Tai Jung, Young In Jeon, In Seok Yang, Hyeon-seo Choi, Jeongho Kim*, Dongwa Lee* and Wan In Lee*, “Enhancement of the photovoltaic properties of Ag2BiI5 by Cu doping”, Sustain. Energy Fuels, 5, 1439-1447 (2021).
Changhyuck Sung, Seong Hun Kim, Myounghoon Kwak, Donghwa Lee and Hyunsang Hwang*, “Hybrid Memory Device (Memory/Selector) with Scalable and Simple Structure for XNOR-based Neural Network Applications”, Adv. Electronic Mater., 7, 2000881(2021).
Yong Hee Jo, Junha Yang, Won-Mi Choi, Kyung-Yeon DohDonghwa Lee, Hyoung Seop Kim, Byeong-Joo Lee, Seok Su Sohn*, Sunghak Lee*, “Body-centered-cubic martensite and the role on room-temperature tensile properties in Si-added SiVCrMnFeCo high-entropy alloys”, J. Mater. Sci. Technol., 76,222-230 (2021).


Writam Banerjee, Ilya V.Karpov, Ashish Agrawal, Seong Hun Kim, Seungwoo Lee, Sangmin Lee, Donghwa Lee, Hyunsang Hwang, “Highly-stable (< 3% fluctuation) Ag-based Threshold Switch with Extreme-low OFF Current of 0.1 pA,
Extreme-high Selectivity of 109 and High Endurance of 109“, IEEE International Electron Devices Meeting, 28.4.1-28.4.4 (2020).

June Ho LeeSeong Hun KimKyung-Yeon DohEun Ho KimDonghwa Lee*, “First-Principles Investigations to Evaluate Spin-Polarized Metal-to-Insulator Transition of Halide Cuprite Perovskites for Smart Windows”, J. Am. Chem. Soc., 142, 14859–14863 (2020).

Wan Jae Dong, Chul Jong Ryu, Jin Wook Lim, Jae Yong Park, Kisoo Kim, Sungjoo Kim, Donghwa Lee, Jong-Lam Lee, “Tailoring electronic structure of bifunctional Cu/Ag layered electrocatalysts for selective CO2 reduction to CO and CH4”, Nano Energy, 78, 105168 (2020).

JuHyun Jung, Seong Hun Kim, Donghwa Lee*, and Jang-Sik Lee*, “Metal-Halide Perovskite Design for Next-Generation Memories: First-Principles Screening and Experimental Verification”, Adv. Science, 7, 2001367 (2020).

Yong Hee Jo, Junha Yang, Kyung-Yeon Doh, Woojin An, Dae Woong Kim,
Hyokyung Sung, Donghwa Lee, Hyoung Seop Kim, Seok Su Sohn*, Sunghak Lee*, “Analysis of damage-tolerance of TRIP-assisted V10Cr10Fe45Co30Ni5 high-entropy alloy at room and cryogenic temperatures”, J. Alloys Compd., 844, 156090 (2020).

Yunkyu Park, Gi-Yeop Kim, Daseob Yoon, Hyeon Han, Younghak Kim, Donghwa Lee, Si-Young Choi, and Junwoo Son, “Directional ionic transport across the oxide interface enables low-temperature epitaxy of rutile TiO2”, Nat. Commun., 11, 1401 (2020).

Yonghun Shin, Kyung-Yeon Doh, Seong Hun Kim, June Ho Lee, Hohan Bae, Sun-Ju Song and Donghwa Lee*, “Effect of Oxygen vacancies on Electrical conductivity of La0.5Sr0.5FeO3-δ from First-Principles calculations”, J. Mater. Chem. A8(9), 4784-4789 (2020).

Tae Hyung Lee, Sol A Lee, Hoonkee Park, Min-Ju Choi, Donghwa Lee*, Ho Won Jang*, “Understanding the Enhancement of the Catalytic Properties of Goethite by Transition Metal Doping: Critical Role of O* Formation Energy Relative to OH* and OOH*”, ACS Appl. Energy Mater., 3(2), 1634-1643 (2020).


Hyojin Yoon, Yongjin Kim, Ethan J. Crumlin, Donghwa Lee, Kyuwook Ihm and Junwoo Son “Direct probing of oxygen loss from the surface lattice of correlated oxides during hydrogen spillover”, J. Phys. Chem. Lett., 10, 7285−7292 (2019).

Noho Lee, Il Yong Choi, Kyung-Yeon Doh, Jaewon Kim, Si-Young Choi, Donghwa Lee and Jong Kyu Kim, “Enhanced catalytic activity of Edge-Exposed 1T-WS2/WO3 nanohelix array for efficient water splitting”, J. Mater. Chem. A,  7, 26378-26384 (2019).

Eun-Suk Choi, June-Mo Yang , Seul-Gi Kim, Can Cuhadar, So-Yeon Kim, Seong Hun Kim, Donghwa Lee*, Nam-Gyu Park, “The effect of compositional engineering of imidazolium lead iodide on the resistive switching properties”, Nanoscale, 11, 14455-14464 (2019).

Yong Hee Jo, Kyung-Yeon Doh, Dong Geun Kim, Kwanho Lee, Hyokyung Sung , Seok Su Sohn , Donghwa Lee, Hyoung Seop Kim, Byeong-Joo Lee and Sunghak Lee, “Cryogenic-temperature fracture toughness analysis of non-equi-atomic V10Cr10Fe45Co20Ni15 high-entropy alloy”, J. Alloys Compd., 809, 151864 (2019).

Jongmyung Yoo, Seong Hun Kim, Solomon Amsalu Chekol, Jaehyuk Park, Changhyuck Sung, Jeonghwan Song, Donghwa Lee and Hyunsang Hwang, “3D Stackable and Scalable Binary Ovonic Threshold Switch Devices with Excellent Selectivity and Thermal Stability for High-density Cross-point Memory Applications”, Adv. Electronic Mater., 5(7), 1900196 (2019).

Seong Hun Kim, and Donghwa Lee*, “Role of charge trapping Iodine Frenkel defects for hysteresis in organic-inorganic hybrid Perovskite from First-Principles calculations”, J. Phys. Chem. C, 123, 14, 9629-9633 (2019).

Sunihl Ma, Seong Hun Kim, Beomjin Jeong, Hyeok-Chan Kwon, Seong-Cheol Yun, Gyumin Jang,  Hyunha Yang,  Cheolmin Park, Donghwa Lee* and Jooho Moon, “Strain-Mediated Stabilization of α-CsPbI3 Perovskite by Confined Growth inside Vertically Aligned Nanoporous Anodized Aluminum Oxide Template”, Small, 15, 1900219 (2019).

Yeonhoo Kim, Yong Seok Choi, Seo Yun Park, Taehoon Kim, Seung-Pyo Hong, Tae Hyung Lee, Cheon Woo Moon, Jong-Heun Lee, Donghwa Lee*, Byung Hee Hong, and Ho Won Jang, “Au decoration of a graphene microchannel for self-activated chemoresistive flexible gas sensors with substantially enhanced response to hydrogen”, Nanoscale, 11, 2966-2973 (2019).

Y.H. Jo, D.G. Kim, M.C. Jo, Kyung-Yeon Doh, S.S. Sohn, Donghwa Lee, H.S. Kim, B.J. Lee and S. Lee, “Effects of deformation–induced BCC martensitic transformation and twinning on impact toughness and dynamic tensile response in metastable VCrFeCoNi high–entropy alloy”, Journal of Alloys and Compounds, 785, 1056-1067 (2019).

Yong Zhang,  Seul-Gi Kim,  Donghwa Lee,  Hyunjung Shin  and  Nam-Gyu Park , “Bi-facial Stamping for High Efficiency Perovskite Solar Cells”, Energy & Environmental Science, 12, 308-321 (2019).


Cuhadar , Can ; Kim , Seul-Gi ; Yang, June-Mo ; Seo, Ja-Young ; Donghwa Lee* ; Park, Nam-Gyu, “All-Inorganic Bismuth Halide Perovskite-like Materials A3Bi2I9 and A3Bi1.8Na0.2I8.6 (A = Rb and Cs) for Low-Voltage Switching Resistive Memory”, ACS Appl. Mater. Inter., 10 (35), 29741–29749 (2018).

June-Mo Yang, Seul-Gi Kim, Ja-Young Seo, Can Cuhadar, Dae-Yong Son, Donghwa Lee*, and Nam-Gyu Park, “1-D Hexagonal HC(NH2)2PbI3 for Multilevel Resistive Switching Nonvolatile Memory”, Adv. Electronic Mater., 4, 1800190 (2018).

Jaesun Song, Minji Seo, Tae Hyung Lee, Yong-Ryun Jo, Jongmin Lee, Taemin Ludvic Kim, So-Young Kim, Seung-Mo  Kim, Sang Yun  Jeong, Hyunji An, Seungkyu Kim, Byoung Hun  Lee, Donghwa  Lee, Ho Won  Jang, Bong-Joong  Kim, Sanghan Lee, “Tailoring crystallographic orientations to substantially enhance charge separation efficiency in anisotropic BiVO4 photoanodes”, ACS Catal., 8, 5952-5962 (2018).

Hyojin Yoon, Jaeseoung Park, Si-Young Choi, Donghwa Lee and Junwoo Son, “Facet-dependent phase control by band filling and anisotropic electron-lattice coupling in HVO₂ epitaxial films”, Adv. Electronic Mater., 4, 1800128 (2018).

Ji Eun Choi, Jinkyoung Yoo, Donghwa Lee, Young Joon Hong, and Takashi Fukui,”Crystal-phase intergradation in InAs nanostructures grown by van der Waals heteroepitaxy on graphene”, Appl. Phys. Lett., 112, 142101 (2018).

Dae-Yong Son, Seul-Gi Kim, Ja-Young Seo, An-Na Cho, Seon-Hee Lee, Hyunjung Shin, Donghwa Lee and Nam-Gyu Park, “Universal Approach toward Hysteresis-Free Perovskite Solar Cell via Defect Engineering”, J. Am. Chem. Soc., 140(4), 1358–1364 (2018).


Seo, Ja-Young, Jaeho Cho, Jaegyeom Kim, June-Mo Yang, Can Cuhadar, Ji Su Han,
Seung-Joo Kim, Donghwa Lee, Ho Won Jang, and Nam-Gyu Park, “Wafer-Scale Reliable Switching Memory based on 2-Dimensional Layered Organic-Inorganic Halide Perovskite”, Nanoscale, 9, 15278-15285 (2017).

Jiangzhao Chen, Donghwa Lee*, and Nam-Gyu Park, “Stabilizing the Ag Electrode and Reducing J–V Hysteresis through Suppression of Iodide Migration in Perovskite Solar Cells”, ACS Appl. Mater. Inter., 9(41), 36338–36349 (2017).

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, “Chemically fluorinated graphene oxide for room temperature ammonia detection at ppb levels”, J. Mater. Chem. A, 5 (36), 19116-19125 (2017).

B. Mitchell, N. Hernandez, Donghwa Lee, A. Koizumi, Y. Fujiwara, V. Dierolf, “Charge state of vacancy defects in Eu-doped GaN”, Phys. Rev. B,  96, 064308 (2017).

Bohee Hwang, Chungwan Gu, Donghwa Lee, and Jang-Sik Lee, “Effect of Halide-Mixing on the Switching Behaviors of Organic-Inorganic Hybrid Perovskite Memory”, Sci. Rep., 7, 43794 (2017).

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 10^9 observed in lightly doped zinc oxide films”, NPG Asia Mater., 9 (2), e351 (2017).

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., 16, 543-550 (2017).


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).


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).


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 Fulvalene dimetals as Platforms for Molecular Solar Thermal Energy 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 near Hydrophobic Surfaces: 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).


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).


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).


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).


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, “Multilevel Computational Analysis of 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).


Donghwa Lee, R. K. Behera, P. Wu, H. Xu, S. B. Sinnott, S. R. Phillpot, L.-Q. Chen and V. Gopalan, “Mixed Bloch-Néel-Ising character of 180° ferroelectric domain walls”, 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, “Structure and energetics of Er defects in LiNbO3 from first-principles and thermodynamic calculations”, Phys. Rev. B 80, 144104 (2009).


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).