2025

79. P. Kim, J. M. Choi, S. Han† and Y. Kang†

Neural network-driven molecular insights into alkaline wet etching of GaN: toward atomistic precision in nanostructure fabrication    

npj Computational Mater. Accpeted

78. P. Kim, S. Han  and Y. Kang†

BaGe2P2 and BaGe2As2 pnictides as promising ferroelectric semiconductors for thin film solar cell    

Phys. Chem. Chem. Phys. 27, 17514 (2025)

77. C. Park, M. Kweon, D. Mohapatra, T. Cheon, J.-S. Bae, D. Jeong, H. Jang, S. Shim, Y.-B. Park, Y. Kang†, and S.-H. Kim†  

Highly Conductive Ultrathin Niobium Carbide Thin Films as Next-Generation Diffusion Barriers for Cu and Ru Interconnects Prepared by Plasma-Enhanced Atomic Layer Deposition   

Chem. Mater. 37, 4743 (2025)

76. C. Han, R.-H. Koo, W. Shin†, J. Kim, B. Kwak, J. Im, S. Kim, S.-Y. Lee, Y. Kang†, and D. Kwon†  

Ultrathin TiO2-interfaced Hafnia Ferroelectric Transistor for Large-Scale Neuromorphic Computing   

Nano Energy 142, 111226 (2025)

75. E.-U. Shin, Y. Kang and S.-H. Jeon†  

Thermodynamic role of nitrogen complex in vacancy cluster of group-III nitrides  

J. Phys. Chem. C 129, 8372 (2025)

74. S. Lee, S. Shim, H. Jang, J. K. Jeong and Y. Kang†

Carrier-generation mechanism in Zn-doped In2O3 transparent conductors     

Phys. Chem. Chem. Phys. 27, 8764 (2025)

73. A. H. Patil, N. L. Trinh, H. Do, Y. Kang, J. Lee, C. Chung†, and H.-B.-R. Lee†

Synergistic effects of ionic liquid integrated superhydrophobic composite coatings on anti-icing properties       

Appl. Surf. Sci. 693, 162749 (2025)

72. N. L. Trinh, B. Gu, K. Yang, C. T. Nguyen, B. Lee, H.-M. Kim, H. Kim, Y. Kang, M. H. Park†, and H.-B.-R. Lee†

Atomic-Level Stoichiometry Control of Ferroelectric HfxZryOz Thin Films by Understanding Molecular-Level Chemical Physical Reactions      

ACS Nano 19, 3562 (2025)

71. H. Jang, S. Shim, and Y. Kang†

Impact of Ni doping on the catalytic activity and stability of RuO2 electrocatalyst for the oxygen evolution reaction in acidic media     

Surf. Sci. 754, 122691 (2025)

70. D. Mohapatra, M. Z. Ansari, Y. Son, S. Lee, Y. Kang†, and S.-H. Kim† 

Precious metal Ir-ALD process engineered 2D V-MXene advanced heterostructures for next-generation hydrogen evolution electrocatalyst    

Mater. Today Nano 29, 100557 (2025) 

69. J. Kim*, J. Kim*, J. Kim, J. Lee, Y. Park, Y. Kang, and S. Han† 

Data-efficient multi-fidelity training for high-fidelity machine learning interatomic potentials   

J. Am. Chem. Soc. 147, 1042 (2025)

2024

68. E.-U. Shin, Y. Kang and S.-H. Jeon†  

Nitrogen complex-driven vacancy cluster in group-III nitrides  

ACS Appl. Mater. 16, 64244 (2024)

67. J. Lee*, S. Ju*, S. Hwang, J. You, J. Jung, Y. Kang†  and S. Han†  

Disorder-dependent Li diffusion in Li6PS5Cl investigated by machine learning potential  

ACS Appl. Mater. 16, 46442 (2024) (*equal contribution)

66. G.-B. Kim, T. Kim, J. Bak, C. H. Choi, S. W. Chung, Y. Kang†  and J. K. Jeong†  

Beneficial Hydrogen Doping in Single Spinel Phase Crystallized IZTO Thin-Film Transistors 

IEEE Electron Device Lett. 45, 1831 (2024)

65. B. Gu, S. Yasmeen, G.-H. Oh, I.-K. Oh, Y. Kang, and H. B. R. Lee†

Si precursor inhibitors for area selective deposition of Ru 

Appl. Surf. Sci. 669, 160530 (2024)

64. H. Jang, S. Shim, and Y. Kang†

Bi(III)-based oxide semiconductors with ambipolar doping: (Na, K)BiO2  

J. Am. Ceram. Soc. 107, 6285 (2024)

63. H. Jeong, H. Jang, Y. H. Kim, M. Kim, Y. Kang, and J.-H. Myung†

Surface Exsolved NiFeOx Nanocatalyst for Enhanced Alkaline Oxygen Evolution Catalysis 

Appl. Surf. Sci. 662, 160134 (2024)

62. D. Mohapatra, H. J. Kang, S. Lee, Y. Son, M. Z. Ansari, Y. Kang†, J. Lee†, and S.-H. Kim†

Ultrafast Sensitivity for Thermographic Human-Machine Interface via Precious Metals Atomic Layer Deposition on V-MXene: Computational and Experimental Exploration 

Small, 20, 2402003 (2024)

61. A. H. Patil, N. L. Trinh, H. Do, H. Gaiji, Y. Kang, J. Lee, C. Chung, H. B. R. Lee†

Facile Approach for Designing Icephobic Coatings Using Polymers/Silica Nanoparticle Composites via Self‐Formation of Superhydrophobic Surfaces 

Adv. Mater. Interfaces 11, 2300919 (2024)

60. D. Yoon, Y. Lee, Y. Kang, J. Son†

Perovskite Stannate Heterojunctions for Self‐Powered Ultraviolet Photodiodes Operated in Extreme Environments  

Adv. Electron. Mater. 10, 2300530 (2024).

2023

59. S. Shim, H. Jang, and Y. Kang†

Why Te doping can break the traditional n-type doping limit of silicon    

Inorg. Chem. 62, 19734 (2023)

58. C. T. Nguyen, E.-H. Cho, N. L. Trinh, B. Gu, M. Lee, S. Lee, J.-Y. Lee, Y. Kang, H.-B.-R. Lee†

Area Selective Deposition of Ruthenium Using Homometallic Precursor Inhibitor  

Chem. Mater. 35, 5331 (2023)

57. S.-Y. Hwang, G.-J. Lee, Y. Qi, M. A. Listyawan, K. Song, Y. Kang, J. Ryu, X. Lu, M.-K. Lee†, and S.-Y. Choi†

Enhanced thermal stability by short-range ordered ferroelectricity in K0.5Na0.5NbO3-based piezoelectric oxides 

Mater. Horiz. 10, 2656 (2023).

56. Y. Kang†

Native Point Defects in Antiperovskite Ba3SbN: Promising Semiconductor for Photovoltaics  

Phys. Chem. Chem. Phys. 25, 9800 (2023). [selected as 2023 PCCP HOT Articles]

55. J. Kim*, J. Choi*, and Y. Kang†

First-principles study of SrTe and BaTe: Promising wide-band-gap semiconductors with ambipolar doping 

Curr. Appl. Phys. 48, 90 (2023). (*equal contribution)

54. H. Jang*, S. Shim*, and Y. Kang†

Phase stability and optoelectronic properties of lead-free CsSn1-xGexI3 mixed halide perovskites: A first-principles study   

J. Phys. Chem. Solids. 174, 111183 (2023). (*equal contribution)

53. P. Kim, S. H. Jeon, J. H. Jang, S. Han and Y. Kang†

Impact of Ga and N vacancies at the GaN m plane on the carrier dynamics of micro-light-emitting diodes 

Phys. Rev. Appl. 19, 014018 (2023).

2022

52. J. Lee, C. H. Choi, T. Kim, J. S. Hur, M. J. Kim, E. H. Kim, J. H. Lim, Y. Kang†  and J. K. Jeong†  

Hydrogen-Doping-Enabled Boosting of the Carrier Mobility and Stability in Amorphous IGZTO Transistors  

ACS Appl. Mater. Inter. 14, 57016 (2022). 

51. B. Gu, N. L. Trinh, C. T. Nguyen, S. Yasmeen, H. Gaiji, Y. Kang, and H.-B.-R. Lee†

Computational Modeling of Physical Surface Reactions of Precursors in Atomic Layer Deposition by Monte Carlo Simulations on a Home Desktop Computer 

Chem. Mater. 34, 7635 (2022).

50. Y. Kang†

Antiperovskite Sr3MN and Ba3MN (M = Sb or Bi) as promising photovoltaic absorbers for thin‐film solar cells: A first‐principles study 

J. Am. Ceram. Soc. 105, 5807 (2022).

49. Y.H. Kim, Y. Kang, S. Jo, H. Jeong, D. Neagu†, and J. Myung†

Shape-shifting nanoparticles on a perovskite oxide for highly stable and active heterogeneous catalysis 

Chem. Eng. J. 441, 136025 (2022).

48. S. Kang, S. Han†, and Y. Kang†

First-principles calculations of luminescence spectra of real-scale quantum dots 

ACS Materials Au, 2, 103 (2022).

47. Y. Kang†

Weak dependence of spontaneous polarization on epitaxial strain in ferroelectric BiAlO3: A first-principles study 

Curr. Appl. Phys. 35, 67 (2022).

46. Y. Lee, D. Yoon, S. Yu, H. Sim, Y. Park, Y.-S. Nam, K.-J. Kim, S.-Y. Choi, Y. Kang, and J. Son†

Reversible manipulation of photoconductivity caused by surface oxygen vacancies in perovskite stannates with ultraviolet light

Adv. Mater. 34, 2107650 (2022).

2021

45. Y. Kang†

First-principles calculations of precursor adsorption on substrate during atomic layer deposition: The example of SiO2 deposition using tris(dimethylamino)silane 

Curr. Appl. Phys. 31, 228 (2021).

44. D. Yoon, Y. Lee, G.-Y. Kim, Y. Kang, S.-Y. Choi, and J. Son†

Harnessing Selective Exsolution of Sn metal to Enhance Electrical Conductivity in Oxygen-Deficient Perovskite Stannates

Adv. Funct. Mater. 31, 2105086 (2021).

43. Y. Kang†, S. Kang, and S. Han

Identification of active sites for CO2 reduction on graphene-supported single-atom catalysts

ChemSusChem 14, 2475 (2021).

42. Y. Kang†

Interplay between transition-metal dopants and sulfur vacancies in MoS2 electrocatalyst 

Surface Science 704, 121759 (2021).

2020

41. S. Kang, S. Ju, S. Han, and Y. Kang†

Computational Identification of Transition-Metal Dichalcogenides for Electrochemical CO2 Reduction to Highly Reduced Species Beyond CO and HCOOH 

J. Phys. Chem. C 124, 25812 (2020).

40. S. Kim, M. Lee, C. Hong, Y. Yoon, H. An, D. Lee, W. Jeong, D. Yoo,  Y. Kang, Y. Youn, and S. Han  

A band-gap database for semiconducting inorganic materials calculated with hybrid functional 

Sci. Data 7, 1 (2020). 

39. Y. Kang†

First-Principles Study on Doping of Copper Halides  

J. Kor. Phys. Soc. 77, 764 (2020). 

38. Y. Kang†  and S. Han  

Antiperovskite oxides as promising candidates for high-performance ferroelectric photovoltaics: First-principles investigation on Ba4As2O and Ba4Sb2O 

ACS Appl. Mater. Inter. 12, 43798 (2020). 

37. M. Lee, Y. Youn, J. K. Jeong, Y. Kang†, and S. Han† 

Origin of p‐Type Conduction in Amorphous CuI: A First‐Principles Investigation  

Phys. Status Solidi B 257, 2000218 (2020).

36. S. Kang, Y. Kim, E. Jang†, Y. Kang†, and S. Han†  

Fundamental Limit of the Emission Linewidths of Quantum Dots: An Ab Initio Study of CdSe Nanocrystals 

ACS Appl. Mater. Inter. 12, 22012 (2020).

35. S. Jung, J. H. Kim, J. W. Choi, J. W. Kang, S. H. Jin, Y. Kang†, and M. Song†

Enhancement of Photoluminescence Quantum Yield and Stability in CsPbBr3 Perovskite Quantum Dots by Trivalent Doping  

Nanomaterials 10, 710 (2020). 

34. J. Jo, V. R. Nallagatlla, S. K. Acharya, Y. Kang, Y. Kim et al.   

Effects of the Heterointerface on the Growth Characteristics of a Brownmillerite SrFeO2.5 Thin Film Grown on SrRuO3 and SrTiO3 Perovskites 

Sci. Rep. 10, 1 (2020). 

33. W. Wang, Y. Kang, H. Peelaers, K. Krishnaswamy, and C. G. Van de Walle†   

First-principles study of transport in WO3  

Phys. Rev. B 101, 045116 (2020). 

2019

32. Y. Kang†, S. Kang, and S. Han† 

Influence of Bi doping on physical properties of lead halide perovskites: a comparative first-principles study between CsPbI3 and CsPbBr3 

Mater. Today Adv., 3, 100019 (2019).

31. Y. Kang, H. Peelaers, and C. G. Van de Walle†   

First-principles study of electron-phonon interactions and transport in anatase TiO2 

Phys. Rev. B 100, 121113(R) (2019). 

30. Y. Youn, M. Lee, D. Kim, J. K. Jeong, Y. Kang†, and S. Han† 

Large-scale computational identification of p-type oxide semiconductors by hierarchical screening   

Chem. Mater. 31, 5475 (2019). 

29. S. Kang, S. Han, and Y. Kang†   

Unveiling electrochemical reaction pathways of CO2  reduction to CN species at S-vacancy of MoS2 

ChemSusChem 12, 2671 (2019).  

28. Y. Kang†  , Y. Youn, S. Han, J. Park, and C. Oh 

Computational screening of indirect gap semiconductors for potential photovoltaic absorbers 

Chem. Mater. 31, 4072 (2019).

27. H. Song, G. Kang, Y. Kang†, and S. Han†  

The nature of the oxygen vacancy in amorphous oxide semiconductors: shallow versus deep 

Phys. Status Solidi B 256, 1800486 (2019).

2018

26. Y. Kang† and S. Han

Intrinsic carrier mobility of cesium-lead-halide perovskites  

Phys. Rev. Appl. 10, 044013 (2018). [Editor's suggestion]

25. K. Y. Kim, J. Lee, S. Kang, Y.-W. Son, H. W. Jang, Y. Kang†, and S. Han†

Role of hyper-reduced states in hydrogen evolution reaction at sulfur vacancy in MoS2 

ACS Catal. 8, 4508 (2018). 

24. J. Lee, S. Kang, K. Yim, K. Y. Kim, H. W. Jang,, Y. Kang†, and S. Han† 

Hydrogen evolution reaction at anion vacancy of two-dimensional transition metal dichalcogenides: ab initio computational screening   

J. Phys. Chem. Lett. 9, 2049 (2018). 

23. Y. Kang, H. Peelaers, K. Krishnaswamy, and C. G. Van de Walle†   

First-principles study of direct and indirect optical absorption in BaSnO3 

Appl. Phys. Lett. 112, 062106 (2018). 

22. Y. Youn, D. Yoo, H. Song, Y. Kang, K. Kim, S. H. Jeon, Y. Cho, K. Chae, and S. Han† 

All-atom simulation of molecular orientation in vapor-deposited organic light-emitting diodes 

J. Mater. Chem. C 6, 1015 (2018).

2017

21. N. On*, Y. Kang*, A. Song, B. D. Ahn, H. D. Kim, J. H. Lim, K.-B. Chung, S. Han, and J. K. Jeong† (*co-first author) 

Origin of electrical instabilities in self-aligned a-InGaZnO thin film transistors 

IEEE Trans. Electron Devices 64, 4965 (2017). 

20. Y. Kang and C. G. Van de Walle†

Electrical compensation mechanism in fluorine-doped SnO2 

Appl. Phys. Lett. 111, 152107 (2017). [Editor’s pick] 

19. Y. Kang, K. Krishnaswamy, H. Peelaers, and C. G. Van de Walle† 

Fundamental limits on the electron mobility of β-Ga2O3 

J. Phys.: Cond. Mater. 29, 234001 (2017). 

18. K. Krishnaswamy, B. Himmetoglu, Y. Kang, A. Janotti, and C. G. Van de Walle†    

First-principles analysis of electron transport in BaSnO3 

Phys. Rev. B 95, 205202 (2017). 

17. Y. Kang and S. Han† 

An origin of unintentional doping in transition metal dichalcogenides: Role of hydrogen impurity 

Nanoscale 9, 4265 (2017).

16. H.-W. Yeon, J. Jo, H. Song, Y. Kang, S. Na, H. Yoo, S.-Y. Lee, H. Cho, H.-Y, Kang, J.-K. Jung, S. Han, M. Kim, and Y.-C. Joo†  

Cu doping-driven dynamic modulation of the electrical properties of amorphous oxide semiconductors 

Adv. Func. Mater. 27, 1700336 (2017). 

2016

15. Y. Kang, H.-H. Nahm, and S. Han† 

Light Induced O-O Bond of 2H-VZn in ZnO : Origin of Persistent Photoconductivity 

Sci. Rep. 6, 35148 (2016). 

14. Y. Kang, S. H. Jeon, Y. Cho and S. Han†

Ab initio calculation of ionization potential and electron affinity for organic semiconductors in solid states 

Phys. Rev. B 93, 035131 (2016). 

2015

13. Y. Kang, B. D. Ahn, J. H. Song, Y. G. Mo, H.-H. Nahm, S. Han and J. K. Jeong† 

Hydrogen bistability as the origin of photo-bias-thermal instabilities in amorphous oxide semiconductors 

Adv. Electron. Mater. 2015, 1400006 (2015). 

12. H. Song, Y. Kang, H.-H. Nahm, and S. Han†

Source of instability at the amorphous interface between InGaZnO4 and SiO2: a theoretical investigation 

Phys. Status Solidi B 252, 1872 (2015). 

11. G. Kang, Y. Kang, and S. Han† 

Influence of wave-function updates in GW calculations on titanates  

Phys. Rev. B 91, 155141 (2015). 

10. J. Bak, Y. Kang, S. Han, S. Yang, H. Ryu, C. Hwang, and S. Yoon†

Origin of degradation phenomenon under drain bias stress for oxide thin film transistors using IGZO and IGO channel layers 

Sci. Rep. 5, 7884 (2015). 

2014

9. Y. Kang, S. Lee, H. Sim, W. G. Park, S. J. Song, U. K. Kim, C. S. Hwang, S. Han, and D. -Y. Cho† 

The impact of orbital hybridization on the electronic structure of crystalline InGaZnO: a new perspective on the compositional dependence 

J. Mater. Chem. C 2, 9196 (2014). 

8. J. Lee, Y. Kang, C. Hwang, S. Han, S. -C. Lee, and J. -H. Choi†

Effect of oxygen vacancy on the structural and electronic characteristics of crystalline Zn2SnO4 

J. Mater. Chem. C 2, 8381 (2014). 

7. Y. Youn, Y. Kang, and S. Han† 

An efficient method to generate amorphous structures based on local geometry 

Comput. Mater. Sci. 95, 256 (2014). 

6.  Y. Kang, G. Kang, H. -H. Nahm, S. -H. Cho, Y. S. Park, and S. Han†

GW calculations on post-transition-metal oxides  

Phys. Rev. B 89, 165130 (2014). 

5.  Y. Kang, H. Song, H. -H. Nahm, S. H. Jeon, Y. Cho, and S. Han† 

Intrinsic nature of visible-light absorption in amorphous semiconducting oxides 

APL Mater. 2, 032108 (2014). 

4. H. Y. Jung, Y. Kang, A. Y. Hwang, C. K. Lee, B. G. Son, C. -K. Lee, H. J. Kim, S. Han†, D. -H. Kim, J. -U. Bae, W. -S. Shin, and J. K. Jeong†

Origin of the improved mobility and photo-bias stability in double-channel metal oxide transistor 

Sci. Rep. 4, 3765 (2014). 

2013

3.  J. Lee, Y. Kang, S. Han, C. S. Hwang, and J. -H. Choi† 

Ab-initio study on the structural characteristics of amorphous Zn2SnO4 

Appl. Phys. Lett. 103, 252102 (2013). 

2. Y. Kang, Y. Cho and S. Han†

Cation disorder as the major electron scattering source in crystalline InGaZnO 

Appl. Phys. Lett. 102, 152104 (2013). 

2012

1. Y. Kang, S. H. Jeon, Y.-W. Son, Y.-S. Lee, M. Ryu, S. Lee, and S. Han† 

Microscopic origin of universal quasi-linear band structures of transparent conducting oxides 

Phys. Rev. Lett. 108, 196404 (2012).