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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 OxidationEnergy Environ. Sci. 2019, Just Accepted (Back Cover Article).

M. Choi, Heechae Choi, Y.-T. Kim, J. Ahn, “Material Design for Ge2Sb2Te5 Phase-change Material with Thermal Stability and Lattice Distortion” Scripta Mater. 2019, 170, 16-19.


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)


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, 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, Catal. Sci. Technol. 2019, 9, 1004.


Jennifer Leduc, Yakup Goenuellue, Pedram Ghamgosar, Shujie You, Johanne Mouzon, Heechae Choi, Alberto Vomiero, Matthias Grosch, and Sanjay Mathur, “Electronically-Coupled Phase Boundaries in α‑Fe2O3/Fe3O4 Nanocomposite Photoanodes for Enhanced Water Oxidation”, ACS Appl. Nano Mater. 2019, 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).


Hyunjung Park, Jiseok Kwon, Heechae Choi, Donghyeok Shin, Taeseup Song, “Unusual Na+ Ion Intercalation/Deintercalation in Metal-Rich Cu1.8S for Na-Ion Batteries”, ACS Nano 2018, 12, 2827.


Heechae Choi, Seong-I Moon, Taeseup Song, Seungchul Kim,”Hydrogen-free defects in hydrogenated black TiO2Phys. Chem. Chem. Phys. 2018, 20, 19871.


Sovann Khan+, Heechae Choi+(+: Co-first author), Seung Yong Lee, Odireleng Martin Ntwaeaborwa, Seungchul Kim, and So-Hye 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


Minho Choi+, Heechae Choi+(+: Co-first author), Kwang-Ryeol Lee, Seungchul Kim, Yong Tae Kim, Jinho 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)


Haneol Cho, Hyunsu Son, Donghun Kim, Minho Lee, Samuel Boateng, Hyuksu Han, Kang Min Kim, Seungchul Kim, Heechae Choi*(Corresponding), Taeseup Song, Kyu Hwan Lee, “Impact of Mg-doping site control in the performance of Li4Ti5O12 Li-ion battery anode: First-principles predictions and experimental verifications”J. Phys. Chem. C. 2017,121, 144207.


Heechae Choi, Sovann Khan, Junghyun Choi, Duong T. T. Dinh, Seung Yong Lee, Ungyu Paik, So Hye Cho, Seungchul Kim, “Synergetic control of band gap and structural transformation for optimizing TiO2 photocatalysts”App. Catal. B: Environ. 2017,210, 513.


Sovann Khan, Haneol Cho, Donghun Kim, Sang Soo Han, Kyu Hwan Lee, So Hye Cho, Taeseup 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.


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


Young-Woo Lee, Byung-Sung Kim, John Hong, Heechae Choi, Hyun-Sik Jang, Bo Hou,Sangyeon Pak, Juwon Lee, Sang-Hyo Lee, Stephen M. Morris, Dongmok Whang, Jin-Pyo Hong,“Hierarchically assembled tubular shell-core-shell heterostructure of hybrid transition metal chalcogenides for high-performance supercapacitors with ultrahigh cyclability” Nano Energy, 2017, 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, Dongbin Shin, Byung Chul Yeo, Taeseup Song, Sang Soo Han, Noejung Park, Seungchul Kim, “Simultaneously controllable doping sites and the activity of a W-N codoped TiO2 photocatalyst”, ACS Catal., 2016,6, 2745.


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


Full publication list: