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Dr. Heechae Choi

Junior Group Leader

Research Topics

DFT thermodynamics study for materials production economy and quality control

Machine learning based discovery of complex nanomaterials for electrocatalysis

Developing photoexcited carrier transport model

Band engineering for solar energy conversions




2006 – 2012 Ph. D     Hanyang University, Dept. Materials Science and Engineering (Supervisor: Prof. Yong-Chae Chung)

2001 – 2006 B. S.      Hanyang University, Dept. Ceramic Engineering



2018.09 – Present      Group Leader, University of Cologne

2018.07 – Present      CEO (Founder), Materials Data Corp.

2016.03 – 2018.06     CSO (Founder), Virtual Lab Inc.

2012.03 – 2016.02     Postdoctoral Researcher in KIST (Supervisors: Dr.Kwang-Ryeol Lee & Dr.Seungchul Kim)


Awards and Honors

DAAD Fellowship (MOPGA-GRI) 2018-2022.

Full-Funded Research fellowship program by Korean Research Council of Fundamental Science and Technology (KRCF) in KIST

Best One Thesis Award (1 from 140)

Best Ten Thesis of Hanyang University Graduate School (10 from 1800)


Computation skills

Density functional theory (DFT) calculations (VASP)

Time-dependent DFT (TDDFT) calculations

Finite element method (FEM)

Group members

  • Dr. Minyeong Je

    Greinstr. 6 50939 Köln
    • Ab-initio thermodynamics calculation
    • Electrochemical reaction for catalyst
    • Surface and interface characteristics of catalyst
    per E-Mail kontaktieren
  • 1
Theoretical Materials and Chemistry

Recent Publications (2016-present)

H. Han+, Heechae Choi+(+: Co-first author), S. Mhin, Y.-R. Hong, K. M. Kim, J. Kwon, G. Ali, K. Y. Chung, M. Je, H. N. Um, D.-H. Lim, K. Davey, S. Qiao, U. Paik, T. Song,“Advantageous Crystalline-Amorphous Phase Boundary for Enhanced Electrochemical Water Oxidation” Energy Environ. Sci.2019, 12, 2443-2454 (Back Cover Article).

Heechae Choi, Y. Kwon, H. Kim, Y. Jeong, “Origin of p-Type Conductivity in Hydrated Amorphous V2O5and its Enhanced Photocatalytic Performance” ACS Appl. Electr. Mater.2019, Accepted (Front Cover) 

H. Han, J. Woo, Y.-R. Hong, S. Mhin, K. M. Kim, J. Kwon, Heechae Choi*(Corresponding), Y.-C. Chung, T. Song, “Electronically Double‐Layered Metal Boride Hollow Nanoprism as an Excellent and Robust Water Oxidation Electrocatalysts”Adv. Energy Mater.2019, 1803799 (Front Cover)

J.-H. Hwang, M. A. Islam,  Heechae Choi, T. J. Ko, K. L. Rodriguez, H.-S. Chung, Y. Jung, W. H. Lee, “Improving Electrochemical Pb2+ Detection Using a Vertically Aligned 2D MoS2 Nanofilm” Anal. Chem.2019, Accepted.

Y.-R. Hong, S. Mhin, K. M. Kim, W.-S. Han, Heechae Choi, G. Ali, K. Y. Chung, H. J. Lee, S.-I Moon, S. Dutta, S. Sun, Y.-G. Jung, T. Song, H. Han, “Electrochemically activated cobalt nickel sulfide for an efficient oxygen evolution reaction: partial amorphization and phase control”, J. Mater. Chem. A, 2019, 7, 3592-3602 (Inside Cover Article)

M. Choi, Heechae Choi, Y.-T. Kim, J. Ahn, “Material Design for Ge2Sb2Te5Phase-change Material with Thermal Stability and Lattice Distortion” Scripta Mater.2019, 170, 16-19.

M. Choi, Heechae Choi, J. Ahn, and Y. T. Kim, “Interface-Driven Phase Transition of Phase-Change Material” Cryst. Growth. Des.2019, 19. 2123-2130 (Front Cover).

R. C. Pawar, S. Kang, H. Han, Heechae Choi, C. S. Lee, “In situ reduction and exfoliation of g-C3N4 nanosheets with copious active sites via a thermal approach for effective water splitting” Catal. Sci. Technol.2019, 9, 1004.

J. Leduc, Y. Goenuellue, P. Ghamgosar, S. You, J. Mouzon, Heechae Choi, A. Vomiero, M. Grosch, and S. Mathur, “Electronically-Coupled Phase Boundaries in α‑Fe2O3/Fe3O4Nanocomposite Photoanodes for Enhanced Water Oxidation”, ACS Appl. Nano Mater.2019, 2, 334-342.

H. Han, K.M. Kim, Heechae Choi*(Corresponding), et al., “Parallelized Reaction Pathway and Stronger Internal Band Bending by Partial Oxidation of Metal Sulfide–Graphene Composites: Important Factors of Synergistic Oxygen Evolution Reaction Enhancement”, ACS Catal.2018, 8, 4091 (Cover Article).

H. Park, J. Kwon, Heechae Choi, D. Shin, T. Song, “Unusual Na+ Ion Intercalation/Deintercalation in Metal-Rich Cu1.8S for Na-Ion Batteries”, ACS Nano2018, 12, 2827.

Heechae Choi, Seong-I Moon, Taeseup Song, Seungchul Kim,”Hydrogen-free defects in hydrogenated black TiO2” Phys. Chem. Chem. Phys.2018, 20, 19871.

S. Khan+,Heechae Choi+(+: Co-first author), S. Y. Lee, O. M. Ntwaeaborwa, S. Kim, and S.-H. Cho, “Unexpected roles of interstitially doped lithium in blue and green light emitting Y2O3:Bi3+: Combined experimental and computational study, Inorg. Chem.2017, 56, 12139-12147 

M. Choi+,Heechae Choi+(+: Co-first author), K.-R. Lee, S. Kim, Y. T. Kim, J. Ahn, “Effects of Y dopant on lattice distortion and electrical properties of In3SbTe2 phase-change material”, Phys. Status Solidi Rapid Res. Lett.2017, 11, 1700275. (Front Cover)

H. Cho, H. Son, D. Kim, M. Lee, S. B., H. Han, K. M. Kim, S. Kim, Heechae Choi*(Corresponding), T. Song*, K. H. Lee*, “Impact of Mg-doping site control in the performance of Li4Ti5O12Li-ion battery anode: First-principles predictions and experimental verifications”J. Phys. Chem. C,2017,121, 144207.

Heechae Choi, S. Khan, J. Choi, D. T. T. Dinh, S. Y. Lee, U. Paik, S. H. Cho, S. Kim, “Synergetic control of band gap and structural transformation for optimizing TiO2photocatalysts”App. Catal. B: Environ., 2017,210, 513.

S. Khan, H. Cho, D. Kim, S. S. Han, K. H. Lee, S. H. Cho, T. Song, Heechae Choi*(Corresponding), “Defect engineering toward strong photocatalysis of Nb-doped anatase TiO2: Computational predictions and experimental verifications”, Appl. Catal. B: Environ.2017,206, 520. 

H. Han, K. M. Kim, C.-W. Lee, Caroline S. Lee, R. Pawar, J. L. Jones, Y.-R. Hong, J.-H. Ryu, T. Song, S.H. Kang, Heechae Choi, and S. Mhin, Phys. Chem. Chem. Phys.2017, 19, 28207-28215.

H. Park, Heechae Choi, T. Song, and U. Paik, “Microstructural control of new intercalation layered titanoniobates with large and reversible d-spacing for easy Na+ion uptake” Science Advances, 2017, 3, e1700509.

Y.-W. Lee, B.-S. Kim, J. Hong, Heechae Choi, H.-S. Jang, B. Hou, S. Pak, J. Lee, S.-H. Lee, S. M. Morris, D. Whang, J.-P. Hong,“Hierarchically assembled tubular shell-core-shell heterostructure of hybrid transition metal chalcogenides for high-performance supercapacitors with ultrahigh cyclability” Nano Energy2017, 37, 15.

Donghun Kim, Byung Chul Yeo, Dongbin Shin, Heechae Choi, Seungchul Kim, Noejung Park, Sang Soo Han, “Dissimilar anisotropy of electron versus hole bulk transport in anatase TiO2: Implications for photocatalysis” Phys. Rev. B, 2017,95, 045209. 

Heechae Choi, D. Shin, B. C. Yeo, T. Song, S. S. Han, N. Park, S. Kim, “Simultaneously controllable doping sites and the activity of a W-N codoped TiO2 photocatalyst”, ACS Catal., 2016,6, 2745. 

J. Son, M. Choi, Heechae Choi, et al. “Structural evolution of graphene in air at the electrical breakdown limit” Carbon, 2016, 99, 466.

Full publication list: