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Current Grants #

Hanyang University Young Faculty Research Grant
Role: PI
Dates: 2020/09 - 2021/08

**에너지안전융합인력양성사업
** Role: co-PI
Dates: 2020/09 - 2024/12

Samsung Research Funding & Incubation Center for Future Technology
Role: PI
Dates: 2019/12 - 2022/12

Samsung Research Funding & Incubation Center for Future Technology
Role: Co-PI
Dates: 2019/09 - 2022/08

**External Computing Resources
** KISTI Supercomputing Center (6,480k node s, 2020.05 - 2021.04)

Past Research Interests #

Thermodynamics of Oxynitride Formation #

Metal oxynitrides balance the exciting materials properties that oxides and nitrides possess. The compounds exhibit both the lowered band gaps of nitrides and the stability of the oxides. However, the known chemical space of oxynitrides is rather small compared to those of oxides or nitrides. Only a number of crystalline oxynitrides have been synthesized so far, and the thermodynamic driving force for their formation has not been fully understood; many of them have positive enthalpy of formation and configurational entropy has largely been considered to be the driving force for their formation. We attempt to study the chemical space of oxynitrides via density functional theory (DFT) calculations and machine learning algorithms.

[References]
18. A novel class of oxynitrides stabilized by nitrogen dimer formation
Scientific Reports 2018 8 14471
S. Kim*, H.J. Gwon, S.W. Paek, S.K. Kim, J.-W. Choi, J.-S. Kim, J.-H. Choi, C.-Y. Kang*, S.-H. Baek*

Past Grants #

**Hanyang University Initial Grant
** Role: PI
Dates: 2020/03 - 2021/02

KIST Institutional Grant
Role: PI
Amount: KRW 20,000,000/year
Dates: 2018/09 - 2019/08

**External Computing Resources
** KISTI Supercomputing Center (6,983k node s, 2019.07 - 2020.06)
KISTI Supercomputing Center (7,200k node s, 2018.07 - 2018.10)

Structural Optimization of InP Quantum Dots #

The structural features including surface facets and quantum dot sizes (including ligands) serve as a critical factor determining the electronic properties and the related device performance. Yet, controlling the surface facets and structural geometry have been a challenging topic for the InP synthesis, given its complicated wet chemistry and coupled degrees of freedom in synthesis steps. Here, we employ density functional theory calculations to explore the effect of single variable on the structural parameters of InP quantum dots and seek to find structural tuning strategies via surface energies and ligand adsorption energies.

Direct Collaborators #

Prof. Liang Qi (University of Michigan, Ann Arbor)

Prof. Yang Yang, Prof. Miaomiao Jin (Pennsylvania State University)

Prof. Ju Li (MIT)

Hyeri Yoo
Ph.D. student in Materials Science and Engineering
Korea University (co-advised with Dr. Gyuweon Hwang at KIST)

Education
2022.02 M.S. in Materials Science and Engineering, Korea University
2020.02 B.S. in Chemical Engineering and Materials Science, Ewha Womans University

**Research Interests
** InP quantum dots