Publications
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#: First author, *: Corresponding author
20. S.-H. V. Oh#, S.-H. Yoo*, and A. Soon*, • Exploring Band Alignment in ZnTe-based Alloys for Water Splitting: A Machine Learning Approach using Small Dataset, on preparation (2023)
19. S.-H. Yoo#, L. S. Aota#, S. Shin#, A. El-Zoka, P. Kang, Y. Lee, H. Lee, S.-H. Kim*, B. Gault*,• B dopant evolution in Pd catalysts after hydrogen oxidation reaction in alkaline environment, Accepted in ACS Energy Lett. (2023)
18. N. S.-H. Yoo#,*, M. Todorova, J. Neugebauer, C. G. Van de Walle*, • Microscopic origin of polarization charges at GaN/AlGaN interfaces, Phys. Rev. Appl. 19, 064037 (2023)
17. N. Kumar#, Y. Lee, G. Lee, S. Lee, T. Lee, S.-H. Yoo, C. Stampfl, A. Soon*, W. Jang*, • Oxidic structures on copper-gold alloy nanofacets, Appl. Surf. Sci. 613, 155913 (2023)
16. T. Schulz#,*, S.-H. Yoo, L. Lymperakis, C. Richter, E. Zatterin, A. Lachowski, C. Hartmann, H. M. Fornada, C. Brandl, H. J. Lugauer, M. P. Hoffmann, M. Albrecht, • Step pinning and hillock formation in (Al,Ga)N films on native AlN substrates, J. Appl. Phys. 132, 22, 223102 (2022)
15. S.-H. Kim#,*, S.-H. Yoo#, S. Shin, A. A. El-Zoka, O. Kasian, J. Lim, J. Jeong, C. Scheu, J. Neugebauer, H. Lee, M. Todorova, B. Gault*, • Controlled doping of electrocatalysts through engineering impurities, Adv. Mater. 2203030 (2022)
14. S.-H. Yoo#,*, S.-H. Kim, E. Woods, B. Gault*, M. Todorova, and J. Neugebauer, • Origins of the hydrogen signal in atom probe tomography: Case studies of alkali and noble metals, New J. Phys. 24, 013008 (2022)
13. S.-H. Kim#,*, S.-H. Yoo#,*, P. Chakraborty, J. Jeong, J. Lim, A. El-Zoka, L. Stephenson, T. Hickel, J. Neugebauer, C. Scheu, M. Todorova, and B. Gault*, • Understanding alkali contamination in colloidal nanomaterials to unlock grain boundary impurity engineering, J. Am. Chem. Soc. 144, 2, 987-994 (2022)
12. W. Hwang#, S.-H. Yoo#, A. Soon*, and W. Jang*, • Going Beyond the Equilibrium Crystal Shape: Re-tracing the Morphological Evolution in Group 5 Tetradymite Nanocrystals, Nanoscale 13, 15721-15730 (2021)
11. S.-H. Yoo#, Y. Na, W. Hwang, W. Jang*, and A. Soon*, • First-Principles Calculations of Hetero-Anionic Monochalcogenide Alloy Nanosheets with Direction-Dependent Properties for Anisotropic Optoelectronics, ACS Appl. Nano Mater. 4, 6, 5912-5920 (2021)
10. S.-H. Yoo#,*, M. Todorova, D. Wickramaratne, L. Weston, C. G. Van de Walle, and J. Neugebauer, • Finite-size correction for slab supercell calculations of materials with spontaneous polarization, npj Comput. Mater. 7, 58 (2021)
9. S.-H. Yoo#,*, L. Lymperakis, and J. Neugebauer, • Efficient electronic passivation scheme for computing low-symmetry compound semiconductor surfaces in density-functional theory slab calculations, Phys. Rev. Mater. 5, 044605 (2021)
8. Y.-J. Lee#, M. Han, S.-H. Yoo*, and A. Soon*, • Tunable Threshold Voltage of ZnTe-Based Ovonic Switching Devices via Isovalent Cation Exchange, ACS Appl. Electron. Mater. 3, 1107-1114 (2021)
7. S.-H. Yoo#, N. Siemer, M. Todorova*, D. Marx, and J. Neugebauer, • Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support, J. Phys. Chem. C 123, 5495 (2019)
6. S.-H. Yoo#, M. Todorova*, and J. Neugebauer, Selective Solvent-Induced Stabilization of Polar Oxide Surfaces in an Electrochemical Environment, Phys. Rev. Lett. 120, 066101 (2018)
5. C. E. Kim#, S.-H. Yoo, D. F. Bahr, C. Stampfl, and A. Soon*, Uncovering the Thermo-Kinetic Origins of Phase Ordering in Mixed-Valence Antimony Tetroxide by First-Principles Modeling, Inorg. Chem. 56, 6645 (2017)
4. S.-H. Yoo#, J.-H. Lee, Y.-K. Jung, and A. Soon*, Exploring stereographic surface energy maps of cubic metals via an effective pair-potential approach, Phys. Rev. B 93, 035434 (2016)
3. S.-H. Yoo#, K. T. Butler, A. Soon, A. Abbas, J. M. Walls*, and A. Walsh*, Identification of critical stacking faults in thin-film CdTe solar cells, Appl. Phys. Lett. 105, 062104 (2014)
2. S.-H. Yoo#, J.-H. Lee, B. Delley, and A. Soon*, Why bromine squares palladium off? An ab initio study of brominated palladium and its nano morphology, Phys. Chem. Chem. Phys. 16, 18570 (2014)
1. S.-H. Yoo#, A. Walsh*, D. O. Scanlon, and A. Soon*, Electronic structure and band alignment of zinc nitride, Zn3N2, RSC Adv. 4, 3306 (2014)
Oral Presentations
24. Electronic Materials and Nanotechnology for Green Environment (ENGE), Jeju, Republic of Korea (2022), ORIGINS OF THE HYDROGEN SIGNAL IN ATOM PROBE TOMOGRAPHY – S.-H. Yoo, S.-H. Kim, E. Woods, B. Gault, M. Todorova, J. Neugebauer, 2022/11/08
23. (Invited) The finalist in the Gerhard Ertl Young Investigator award session, Spring Meeting of the German Physical Society (DPG 2022), Regensburg, Germany (2022), EFFICIENT ELECTRONIC PASSIVATION SCHEMES FOR SURFACE CALCULATIONS OF SEMICONDUCTORS EXHIBITING SPONTANEOUS POLARIZATION: THERMODYNAMIC AND ELECTRONIC PROPERTIES OF GAN SURFACES – S.-H. Yoo, 2022/09/08
22. (Contributed) Psi-k conference 2022, Lausanne, Switzerland (2022), CONTROLLED DOPING OF ELECTROCATALYSTS THROUGH ENGINEERING IMPURITIES – S.-H. Yoo, 2022/08/24
21. (Invited) Europe-Korea Conference on Science and Technology (EKC2022), video presentation, France (2022), IDENTIFYING ALKALI IMPURITY INCORPORATION MECHANISMS IN Pd NANOSTRUCTURES – S.-H. Yoo, 2022/07/20
20. (Invited) Colloquium in Korea Institute of Energy Research (KIER), online presentation, Republic of Korea (2022), Passivation method for DFT surface calculations – S.-H. Yoo, 2022/06/23
19. (Invited) Colloquium in Korea Institute of Energy Research (KIER), Republic of Korea (2022), SURFACE INVESTIGATION OF SEMICONDUCTORS EXHIBITING SPONTANEOUS POLARIZATION & IMPURITY INCORPORATION IN Pd NANOMATERIALS – S.-H. Yoo, 2022/06/02
18. (Invited) Lab seminar of Energy Materials Lab, Incheon National University, Republic of Korea (2022), BRIEF INTRODUCTION TO DENSITY-FUNCTIONAL THEORY & ALKALI IMPURITY INCORPORATION IN Pd NANOMATERIALS – S.-H. Yoo, 2022/05/17
17. (Invited) Colloquium in KITECH Busan, Republic of Korea (2022), DECIPHERING CHARGE TRANSFER AT AU CATALYSTS ON TiO2 SURFACES AND ALKALI IMPURITY INCORPORATION IN Pd NANOMATERIALS – S.-H. Yoo, 2022/05/10
16. (Invited) 2022 Korean Physical Society Spring meeting, Online participation, Republic of Korea (2022), EFFICIENT ELECTRONIC PASSIVATION SCHEMES FOR SURFACE CALCULATIONS OF SEMICONDUCTORS EXHIBITING SPONTANEOUS POLARIZATION: THERMODYNAMIC AND ELECTRONIC PROPERTIES OF GAN SURFACES – S.-H. Yoo, M. Todorova, L. Lymperakis, C. Van de Walle, and J. Neugebauer, 2022/04/22
15. (Invited) Lab seminar of the Materials Theory Group, Department of Materials Science and Engineering, Yonsei University, Seoul, Republic of Korea (2022), IMPURITY-INCORPORATION MECHANISMS IN PD NANOAEROGELS AND METALS – S.-H. Yoo, 2022/04/08
14. (Invited) 2021 Kosen Bridge Forum, Online seminar (organized by KIST), Republic of Korea (2021), IDENTIFYING IMPURITY INCORPORATION MECHANISMS IN METAL NANOSTRUCTURES: A FIRST-PRINCIPLES APPROACH – S.-H. Yoo, 2021/12/09
13. (Invited) Materials Oceania 2021: Materials Science and Engineering, Online participation, Australia (2021), OVERCOMING FAILING SIZE CONVERGENCE FOR SURFACE CALCULATIONS OF MATERIALS EXHIBITING SPONTANEOUS POLARIZATION – S.-H. Yoo, 2021/10/03
12. (Invited) Lab seminar of the Materials Design Group, Online seminar, Department of Materials, Imperial College London, London, UK (2021), ELECTRONIC PASSIVATION SCHEMES FOR SURFACES WITH SPONTANEOUS POLARIZATION AND FOR LOW SYMMETRY SEMICONDUCTOR SURFACES IN DFT SLAB CALCULATIONS – S.-H. Yoo, 2021/04/26
11. DPG Spring Meeting, Surface Science division, Germany (2021), Germany (2020), ENABLING AND BOOSTING SIZE CONVERGENCE FOR SURFACE CALCULATIONS OF MATERIALS EXHIBITING SPONTANEOUS POLARIZATION – S.-H. Yoo, M. Todorova, D. Wickramaratne, L. Weston, C. G. Van de Walle, and J. Neugebauer, 2021/03/01
10. MRS Spring/Fall Meeting, USA (2020), online participation, Boston, USA (2020), ENABLING AND BOOSTING SIZE CONVERGENCE FOR SURFACE CALCULATIONS OF MATERIALS EXHIBITING SPONTANEOUS POLARIZATION – S.-H. Yoo, M. Todorova, D. Wickramaratne, L. Weston, C. G. Van de Walle, and J. Neugebauer, 2020/11/27
9. International Conference on Electronic Materials and Nanotechnology for Green Environment (ENGE), Jeju, Republic of Korea (2020), ENABLING AND BOOSTING SIZE CONVERGENCE FOR SURFACE CALCULATIONS OF MATERIALS EXHIBITING SPONTANEOUS POLARIZATION – S.-H. Yoo, M. Todorova, D. Wickramaratne, L. Weston, C. G. Van de Walle, and J. Neugebauer, 2020/11/03
8. 83th Annual Conference of the DPG and DPG Spring meeting, Regensburg, Germany (2019), IMPACT OF THE OXYGEN VACANCIES ON AU NANO-CLUSTERS SUPPORTED ON REDUCED TIO2(110) SURFACE – S.-H. Yoo, N. Siemer, M. Todorova, D. Marx and J. Neugebauer, 2019/04/02
7. 82th Annual Conference of the DPG and DPG Spring meeting, Berlin, Germany (2018), SELECTIVE SOLVENT-INDUCED STABILIZATION OF POLAR OXIDE SURFACES IN AN ELECTROCHEMICAL ENVIRONMENT – S.-H. Yoo, M. Todorova, and J. Neugebauer, 2018/03/14
6. American Physical Society (APS) March Meeting, New Orleans, USA (2017), AN AB-INITIO STUDY ON THE STABILITY OF ZNO(0001)-ZN SURFACES IN AN ELECTROCHEMICAL ENVIRONMENT – S.-H. Yoo, M. Todorova, and J. Neugebauer, 2017/03/16
5. International Conference on Electronic Materials and Nanotechnology for Green Environment (ENGE), Jeju, Korea (2016), A FIRST-PRINCIPLES STUDY ON THE PHASE STABILITY OF ZNO(0001)-ZN SURFACES IN AN ELECTROCHEMICAL ENVIRONMENT – S.-H. Yoo, M. Todorova, and J. Neugebauer, 2016/11/08
4. 80th Annual Conference of the DPG and DPG Spring meeting, Regensburg, Germany (2016), A FIRST-PRINCIPLES STUDY ON THE PHASE STABILITY OF ZNO(0001)-ZN SURFACES – S.-H. Yoo, M. Todorova, and J. Neugebauer, 2016/03/11
3. Materials Information, Characterization, and Exploration (MICE) joint workshop, Bath, UK (2014), SURFACE ENERGY & BROKEN-BOND MODEL FOR FCC METALS AND BEYOND – S.-H Yoo, 2014/07/16
2. The Korean Institute of Metals and Materials (KIM), Gwang-ju, Republic of Korea (2013), ELECTRONIC STRUCTURE AND BAND ALIGNMENT OF ZINC NITRIDE, Zn3N2 – S.-H Yoo, A. Walsh, D. O. Scanlon, and A. Soon, 2013/10/25
1. Materials Information, Characterization, and Exploration (MICE) joint workshop, Bath, UK (2013), WHY BROMINE SQUARES OFF PALLADIUM? AN ab initio STUDY OF BROMINATED PALLADIUM AND ITS NANOMORPHOLOGY – S.-H Yoo, J.-H Lee, B. Delley, and A. Soon, 2013/06/11
Poster Presentations
10. Solid State Chemistry Group Christmas Meeting 2022, University of Cambridge, Cambridge, United Kingdom (2022), ELECTRONIC PASSIVATION SCHEMES FOR SEMICONDUCTOR SURFACE CALCULATIONS – S.-H. Yoo, M. Todorova, L. Lymperakis, C. Van de Walle and J. Neugebauer, 2022/12/19
9. 6th TYC Energy Materials workshop, University College London, London, United Kingdom (2022), ELECTRONIC PASSIVATION SCHEMES FOR SEMICONDUCTOR SURFACE CALCULATIONS – S.-H. Yoo, M. Todorova, L. Lymperakis, C. Van de Walle and J. Neugebauer, 2022/12/14
8. 2021 MRS Fall Meeting & Exhibit, online participation, Boston, USA (2021), THERMODYNAMICS AND GROWTH OF V-PIT DEFECTS ON WURTZITE GAN POLAR SURFACES – S.-H. Yoo, L. Limperakis, and J. Neugebauer, 2021/12/08
7. Electrochemistry Workshop: The Electrode Potential in Electrochemistry – A Challenge for Electronic Structure Theory Calculations, Reisensburg, Germany (2017), AN AB-INITIO STUDY ON THE STABILITY OF ZNO(0001)-ZN SURFACES IN AN ELECTROCHEMICAL ENVIRONMENT – S.-H. Yoo, M. Todorova, and J. Neugebauer, 2017/11/27
6. Psi-k 2015 Conference, San Sebastian-Donostia, Spain (2015), STABILITY OF ZINC OXIDE (0001) SURFACE IN AN ELECTROCHEMICAL ENVIRONMENT – AN AB INITIO STUDY – S.-H. Yoo, M. Todorova, and J. Neugebauer, 2015/09/07
5. The 17th Asian Workshop on First-Principles Electronic Structure Calculations, Seoul, Republic of Korea (2014), ELECTRONIC STRUCTURE AND
BAND ALIGNMENT OF ZINC NITRIDE, ZN3N2 – S.-H. Yoo, A. Walsh, D. O. Scanlon, and A. Soon, 2014/11/04
4. Centre for Sustainable Chemical Technologies Summer Showcase, University of Bath, Bath, United Kingdom (2014), IDENTIFICATION OF CRITICAL STACKING FAULTS IN THIN-FILM CDTE SOLAR CELLS – S.-H. Yoo, K. T. Butler, A. Soon, A. Abbas, J. M. Walls and A. Walsh, 2014/07/07
3. The 8th International Conference on Advanced materials and Devices (ICAMD), Jeju, Republic of Korea (2013), ELECTRONIC STRUCTURE AND BAND ALIGNMENT OF ZINC NITRIDE, Zn3N2 – S.-H. Yoo, A. Walsh, D. O. Scanlon, and A. Soon, 2013/12/11
2. Electronic Materials and Nanotechnology for Green Environment (ENGE), Gwang-ju, Republic of Korea (2013), WHY BROMINE SQUARES OFF PALLADIUM? AN ab initio STUDY OF BROMINATED PALLADIUM AND ITS NANOMORPHOLOGY – S.-H Yoo, J.-H Lee, B. Delley, and A. Soon, 2013/10/25
1. Centre for Sustainable Chemical Technologies Summer Showcase, University of Bath, Bath, UK (2013), ELECTRONIC STRUCTURE AND BAND ALIGNMENT OF ZINC NITRIDE, Zn3N2 – S.-H Yoo, A. Walsh, D. O. Scanlon, and A. Soon, 2013/09/16
