Chao-Cheng Kaun 關肇正
Research Fellow

Ways to contact me:
Fax: 886-2-2787-3122
Address: Research Center for Applied Sciences, Academia Sinica
128 Sec. 2, Academia Road, Nankang, Taipei 11529, Taiwan



Research Fields:

  • Computational nanoelectronics and spintronics
  • Quantum transport in mesoscopic systems
  • Emerging materials for sustainable energy

Recent Publications:

  1. Y.-F. Liao, Q.-H. Phan, C.-S. Tang*, N. R. Abdullah, C.-C. Kaun*, V. Gudmundsson*, "Spin quantum transport in double top-gate system", Chinese Journal of Physics, accepted (2022).
    [ DOI:10.1016/j.cjph.2022.10.004 ]
  2. W.-C. Tseng, C.-W. Chang, C.-C. Kaun*, and Y.-H. Su*, "Catalytic hydrogen evolution reaction on surfaces of metal-nanoparticle-coated zinc-based oxides by first-principles calculations", International Journal of Hydrogen Energy 47, 40768 (2022).
    [ DOI:10.1016/j.ijhydene.2021.09.173 ]
  3. O. Kaoru, Y.-J. Huang, Z. Yen, C.-C. Kaun, Y.-P. Hsieh, Y.-H. Su*, "A carbon capture and storage technique using gold nanoparticles coupled with Cu-based composited thin film catalysts", Sustainable Energy & Fuels 6, 4765 (2022).
    [ DOI:10.1039/D2SE00817C ]
  4. Y.-H. Chang, W.-C. Tseng, C.-C. Kaun, Y.-H. Su, and J.-J. Wu*, "Mg2Fe2O5 Nanoparticle-Decorated Ca2Fe2O5-CaFe2O4 Heterostructure for Efficient Photocatalytic CO2 Conversion", ACS Sustain. Chem. Eng. 10, 12651 (2022).
    [ DOI:10.1021/acssuschemeng.2c03378 ]
  5. W.-C. Tseng, C.-C. Kaun*, and Y.-H. Su*, "Machine-learning-aided DFT-1/2 calculations for bandgaps of zinc oxide thin films", Thin Solid Films 755, 139326 (2022).
    [ DOI:10.1016/j.tsf.2022.139326 ]
  6. Y.-J. Huang, C.-C. Kaun*, and Y.-H. Su*, "Density functional theory study of hydrogen as reducing agent of hematite (α-Fe2O3) in ironmaking process", Thin Solid Films 754, 139321 (2022).
    [ DOI:10.1016/j.tsf.2022.139321 ]
  7. C.-C. Lin, C.-W. Chang, C.-C. Kaun*, and Y.-H. Su*, "Stepwise Evolution of Photocatalytic Spinel-Structured (Co,Cr,Fe,Mn,Ni)3O4 High Entropy Oxides from First-Principles Calculations to Machine Learning", Crystals 11, 1035 (2021).
    [ DOI:10.3390/cryst11091035 ]
  8. M. R. Aziza, C.-W. Chang, C.-C. Kaun*, and Y.-H. Su*, "Hydrogen Evolution Driven by Photoexcited Entangled Skyrmion on Perovskite Ca2Nan-3NbnO3n+1 Nanosheet", J. Phys. Chem. Lett. 12, 6244 (2021).
    [ DOI:10.1021/acs.jpclett.1c01490 ]
  9. S.-P. Tsai, C.-Y. Yang*, C.-J. Lee, L.-S. Lu, H.-L. Liang, J. X. Lin, Y.-H. Yu, C.-C. Chen, T.-K. Chung, C.-C. Kaun, H.-S. Hsu, S.-Y. Huang, W.-H. Chang, L.-C. He, C.-H. Lai, and K. L. Wang*, "Room-temperature ferromagnetism of single-layer MoS2 induced by antiferromagnetic proximity of yttrium iron garnet", Advanced Quantum Technologies 4, 2000104 (2021).
    [ DOI:10.1002/qute.202000104 ]
  10. C.-Y. Wu, C.-J. Lee, Y.-H. Yu, H.-W. Tsao, Y.-H. Su, C.-C. Kaun, J.-S. Chen, and J.-J. Wu*, "Efficacious CO2 Photoconversion to C2 and C3 Hydrocarbons on Upright SnS-SnS2 Heterojunction Nanosheet Frameworks", ACS Appl. Mater. Interfaces 13, 4984 (2021).
    [ DOI:10.1021/acsami.0c18420 ]
  11. I.-H. Hong*, C.-J. Gao, K.-B. Lin, and C.-C. Kaun*, "Self-organized C70/C60 heterojunction nanowire arrays on Si(110) for Si-based molecular negative differential resistance nanodevices", Applied Surface Science 531, 147338 (2020).
    [ DOI:10.1016/j.apsusc.2020.147338 ]
  12. M. R. Aziza, C.-W. Chang, A. Mohapatra, C.-W. Chu, C.-C. Kaun*, and Y.-H. Su*, "Dion-Jacobson Phase Perovskite Ca2Nan-3NbnO3n+1- (n = 4, 5, 6) Nanosheets as High-κ Photovoltaic Electrode Materials in a Solar Water-Splitting Cell", ACS Appl. Nano Mater. 3, 6367 (2020).
    [ DOI:10.1021/acsanm.0c00747 ]
  13. Y.-R. Chen*, M.-K. Lin, D.-H. Chan, K.-B. Lin, and C.-C. Kaun, "Ab initio and theoretical study on electron transport through polyene junctions in between carbon nanotube leads of various cuts", Scientific Reports 10, 8033 (2020).
    [ DOI:10.1038/s41598-020-63363-3 ]
  14. K.-B. Lin, Y.-H. Su*, and C.-C. Kaun*, "Interfacial effects on leakage currents in Cu/α-cristobalite/Cu junctions", Scientific Reports 10, 5303 (2020).
    [ DOI:10.1038/s41598-020-62356-6 ]
  15. H.-W. Tsao, C.-C. Kaun*, and Y.-H. Su*, "Decorating a WSe2 monolayer with Au nanoparticles: A study combined first-principles calculation with material genome approach", Surf. Coat. Technol. 388, 125563 (2020).
    [ DOI:10.1016/j.surfcoat.2020.125563 ]
  16. L. F. Song, K. P. Dou, R. R. Wang, P. Leng, L. Q. Luo, Y. Xi, C.-C. Kaun, N. Han*, F. Y. Wang*, Y. F. Chen,"Sr-Doped Cubic In2O3/Rhombohedral In2O3 Homojunction Nanowires for Highly Sensitive and Selective Breath Ethanol Sensing: Experiment and DFT Simulation Studies", ACS Appl. Mater. Interfaces 12,1270 (2020).
    [ DOI:10.1021/acsami.9b15928 ]
  17. W. J. Zou, K. P. Dou, Q. Jiang, J. D. Xiang, C.-C. Kaun, and H. Tang*, "Nearly spherical CoP nanoparticle/carbon nanosheet hybrids: a high-performance trifunctional electrocatalyst for oxygen reduction and water splitting", RSC Advances 9, 39951 (2019).
    [ DOI:10.1039/c9ra07334e ]
  18. K.-C. Chen, L.-M. Lee, H.-A. Chen, H. Sun, C.-L. Wu, H.-A. Chen, K.-B. Lin, Y.-C. Tseng, C.-C. Kaun, C.-W. Pao, and S.-Y. Lin*, "Multi-layer elemental 2D materials: antimonene, germanene and stanene grown directly on molybdenum disulfides", Semicond. Sci. Technol. 34, 105020 (2019).
    [ DOI:10.1088/1361-6641/ab3c8a ]
  19. S.-J. Chang, M.-H. Chung, M.-Y. Kao, S.-F. Lee, Y.-H. Yu, C.-C. Kaun, T. Nakamura, N. Sasabe, S.-J. Chiu, and Y.-C. Tseng*, "GdFe0.8Ni0.2O3: A Multiferroic Material for Low-Power Spintronic Devices with High Storage Capacity", ACS Appl. Mater. Interfaces 11, 31562 (2019).
    [ DOI:10.1021/acsami.9b11767 ]
  20. K. P. Dou, C.-H. Chang, and C.-C. Kaun*, "Gate-Tunable Fano Resonances in Parallel-Polyacene-Bridged Carbon Nanotubes", J. Phys. Chem. C 123, 4605 (2019).
    [ DOI:10.1021/acs.jpcc.9b00643 ]
  21. T. Shapira, H. Alpern, S. Yochelis, T.-K. Lee, C.-C. Kaun, Y. Paltiel, G. Koren, O. Millo*, "Unconventional order parameter induced by helical chiral molecules adsorbed on a metal proximity coupled to a superconductor", Phys. Rev. B 98, 214513 (2018).
    [ DOI:10.1103/PhysRevB.98.214513 ]
  22. L.-W. Huang, Y.-H. Su*, and C.-C. Kaun*, "Conductance Switching in Single-Peptide Molecules through Interferer Binding", ACS Omega 3, 9191 (2018).
    [ DOI:10.1021/acsomega.8b01229 ]
  23. C.-C. Kaun and Y.-C. Chen*, "Thermoelectric Charge and Spin Current Generation in Magnetic Single-Molecule Junctions: First-Principles Calculations", J. Phys. Chem. C 122, 12185 (2018).
    [ DOI:10.1021/acs.jpcc.8b02891 ]
  24. C. Wang, X. Zhou, Y. Pan, J. Qiao, X. Kong, C.-C. Kaun, and W. Ji*, "Layer and doping tunable ferromagnetic order in two-dimensional CrS2 layers", Phys. Rev. B 97, 245409 (2018).
    [ DOI:10.1103/PhysRevB.97.245409 ]
  25. K. P. Dou, C. C. Kaun, and R. Q. Zhang*, "Selective interface transparency in graphene nanoribbon based molecular junctions", Nanoscale 10, 4861 (2018).
    [ DOI:10.1039/C7NR08564H ]
  26. Y.-S. Chen, C.-W. Chang, K.-B. Lin, M.-H. Hon, C.-C. Kaun*, and Y.-H. Su*, "Preparation of WS2 Nanosheets from Lithium Intercalation for Hydrogen Evolution", Adv. Mater. Lett. 9, 128 (2018).
    [ DOI:10.5185/amlett.2018.1923 ]
  27. T.-N. Lam, Y.-L. Huang, K.-C. Weng, Y.-L. Lai, M.-W. Lin, Y.-H. Chu, H.-J. Lin, C.-C. Kaun, D.-H. Wei, Y.-C. Tseng*, and Y.-J. Hsu*, "Spin Filtering of a Termination-Controlled LSMO/Alq3 Heterojunction for an Organic Spin Valve", J. Mater. Chem. C 5, 9128 (2017).
    [ DOI:10.1039/C7TC02559A ]
  28. C.-H. Chang*, K.-P. Dou, G.-Y. Guo, and C.-C. Kaun*, "Quantum-well-induced engineering of magnetocrystalline anisotropy in ferromagnetic films", NPG Asia Mater. 9, e424 (2017).
    [ DOI:10.1038/am.2017.148 ]
  29. K.-W. Chang, W. Ji*, and C.-C. Kaun*, "Layer-Separable and Gap-Tunable Topological Insulators", Phys. Chem. Chem. Phys. 19, 3932 (2017).
    [ DOI:10.1039/C6CP06932K ]
  30. C.-R. Wu, K. P. Dou, C.-H. Wang, C.-E. Chang, C.-C. Kaun, C.-H. Wu, and S.-Y. Lin*, "Dual-Cut Graphene Transistors with Constant-Current Regions Fabricated by the Atomic Force Microscope Anode Oxidation", Jpn. J. Appl. Phys. 56, 010307 (2017).
    [ DOI:10.7567/JJAP.56.010307 ]
  31. Y. Y. Pan, Y. H. Su*, C. H. Hsu, L. W. Huang, K. P. Dou, and C. C. Kaun*, "First-Principles Study on Electronic Structures of FAPbX3 (X = Cl, Br, I) Hybrid Perovskites", J. Adv. Nanomater. 1, 33 (2016).
    [ DOI:10.22606/jan.2016.11004 ]
  32. K.-P. Dou and C.-C. Kaun*, "Conductance Superposition Rule in Carbon Nanowire Junctions with Parallel Paths", J. Phys. Chem. C 120, 18939 (2016).
    [ DOI:10.1021/acs.jpcc.6b06399 ]
  33. Y.-Y. Pan, Y.-H. Su*, C.-H. Hsu, L.-W. Huang, and C.-C. Kaun*, "The Electronic Structure of Organic-Inorganic Hybrid Perovskite Solar Cell: A First-Principles Analysis", Comput. Mater. Sci. 117, 573 (2016).
    [ DOI:10.1016/j.commatsci.2015.12.015 ]
  34. C.-H. Chang*, K.-P. Dou, Y.-C. Chen, T.-M. Hong, and C.-C. Kaun*, "Engineering the interlayer exchange coupling in magnetic trilayers", Scientific Reports 5, 16844 (2015).
    [ DOI:10.1038/srep16844 ]
  35. H.-H. Yang, H.-H. Tsai, C.-F. Ying, T.-H. Yang, C.-C. Kaun*, C.-h. Chen*, and M.-T. Lin*, "Tuning Molecule-Substrate Coupling via Deposition of Metal Adatoms", J. Chem. Phys. 143, 184704 (2015).
    [ DOI:10.1063/1.4935714 ]
  36. K.-P. Dou, J.-S. Tai, and C.-C. Kaun*, "Conductance of a Single Magnesium Porphine Molecule on an Insulating Surface", J. Phys. Chem. C 119, 25129 (2015).
    [ DOI:10.1021/acs.jpcc.5b08795 ]
  37. Y.-R. Chen*, K.-Y. Chen, K.-P. Dou, J.-S. Tai, H.-H. Lee, and C.-C. Kaun, "Electron Transport through Polyene Junctions in between Carbon Nanotubes: An Ab Initio Realization", Carbon 94, 548 (2015).
    [ DOI:10.1016/j.carbon.2015.06.085 ]
  38. S.-T. Pi, K.-P. Dou, C.-S. Tang*, and C.-C. Kaun*, "Site-Dependent Doping Effects on Quantum Transport in Zigzag Graphene Nanoribbons", Carbon 94, 196 (2015).
    [ DOI:10.1016/j.carbon.2015.06.069 ]
  39. Y.-H. Chu, C.-H. Hsu, C.-I Lu, H.-H. Yang, T.-H. Yang, C.-H. Luo, K.-J. Yang, S.-H. Hsu, G. Hoffmann, C.-C. Kaun, and M.-T. Lin*, "Spin-Dependent Molecule Symmetry at a Pentacene-Co Spinterface", ACS Nano 9, 7027 (2015).
    [ DOI:10.1021/acsnano.5b03117 ]
  40. C.-H. Hsu, Y.-H. Chu, C.-I Lu, P.-J. Hsu, S.-W. Chen, W.-J. Hsueh, C.-C. Kaun*, and M.-T. Lin*, "Spin-Polarized Transport through Single Manganese Phthalocyanine Molecules on a Co Nanoisland", J. Phys. Chem. C 119, 3374 (2015).
    [ DOI:10.1021/jp510930y ]
  41. Y.-C. Chen, S.-H. Hsu, C.-C. Kaun*, and M.-T. Lin*, "Spin-Polarized Negative Differential Resistance in a Self-Assembled Molecular Chain", J. Phys. Chem. C 118, 21199 (2014).
    [ DOI:10.1021/jp5059947 ]
  42. C. Butler, H.-H. Yang, J.-Y. Hong, S.-H. Hsu, R. Sankar, C.-I Lu, H.-Y. Lu, K.-H. Ou Yang, H. W. Shiu, C.-H. Chen, C.-C. Kaun, G.-J. Shu, F.-C. Chou, and M.-T. Lin*, "Mapping Polarization Induced Surface Band Bending on the Rashba Semiconductor BiTeI", Nature Comm. 5, 4066 (2014).
    [ DOI:10.1038/ncomms5066 ]
  43. H. Tang, K. Dou, C.-C. Kaun, Q. Kuang, and S. Yang*, "MoSe2 Nanosheets and Their Graphene Hybrids: Synthesis, Characterizations and Hydrogen Evolution Reaction Studies", J. Mater. Chem. A 2, 360 (2014).
    [ DOI:10.1039/c3ta13584e ]
  44. A. Sen, C.-J. Lin, and C.-C. Kaun*, "Single-Molecule Conductance through Chiral Gold Nanotubes", J. Phys. Chem. C 117, 13676 (2013).
    [ DOI:10.1021/jp402531p ]
  45. H.-H. Yang, Y.-H. Chu, C.-I Lu, T.-H. Yang, K.-J. Yang, C.-C. Kaun, G. Hoffmann, and M.-T. Lin*, "Digitized Charge Transfer Magnitude Determined by Metal-Organic Coordination Number", ACS Nano 7, 2814 (2013).
    [ DOI:10.1021/nn4003715 ]
  46. M. D. Croitoru*, A. A. Shanenko, C. C. Kaun, and F. M. Peeters, "Ultra-small metallic grains: effect of statistical fluctuations of the chemical potential on superconducting correlations and vice versa", J. Phys.: Condens. Matter 24, 275701 (2012).
    [ DOI:10.1088/0953-8984/24/27/275701 ]
  47. Y.-H. Tang, V. M. K. Bagci, J.-H. Chen, and C.-C. Kaun*, "Conductance of Stretching Oligothiophene Single-Molecule Junctions: A First-Principles Study", J. Phys. Chem. C 115, 25105 (2011).
    [ DOI:10.1021/jp209671v ]
  48. V. M. K. Bagci and C.-C. Kaun*, "Recognizing nucleotides by cross-tunneling currents for DNA sequencing", Phys. Rev. E 84, 011917 (2011).
    [ DOI:10.1103/PhysRevE.84.011917 ]
  49. D. A. Luzhbin* and C.-C. Kaun, "Bias-driven super-insulating state in prismane single-molecule contacts", Physica Status Solidi-Rapid Research Lett. 5, 265 (2011).
    [ DOI:10.1002/pssr.201105279 ]
  50. M. D. Croitoru, A. A. Shanenko*, C. C. Kaun, and F. M. Peeters, "Metallic nanograins: Spatially nonuniform pairing induced by quantum confinement", Phys. Rev. B 83, 214509 (2011).
    [ DOI:10.1103/PhysRevB.83.214509 ]
  51. A. Sen and C.-C. Kaun*, "Effect of Electrode Orientations on Charge Transport in Alkanedithiol Single-Molecule Junctions", ACS Nano 4, 6404 (2010).
    [ DOI:10.1021/nn101840a ]
  52. D. A. Luzhbin* and C.-C. Kaun*, "Origin of high- and low-conductance traces in alkanediisothiocyanate single-molecule contacts", Phys. Rev. B 81, 035424 (2010).
    [ DOI:10.1103/PhysRevB.81.035424 ]
  53. M. D. Croitoru, A. A. Shanenko*, C. C. Kaun, and F. M. Peeters, "Superconducting nanowires: Interplay of discrete transverse modes with supercurrent", Phys. Rev. B 80, 024513 (2009).
    [ DOI:10.1103/PhysRevB.80.024513 ]
  54. C.-C. Kaun and T. Seideman*, "Conductance, contacts and interface states in single alkanedithiol molecular junctions", Phys. Rev. B 77, 033414 (2008).
    [ DOI:10.1103/PhysRevB.77.033414 ]
  55. C.-C. Kaun and T. Seideman*, "The gating efficiency of single-molecule transistors", J. Comput. Theor. Nanosci. 3, 951 (2006).
    [ DOI:10.1166/jctn.2006.3082 ]
  56. N. L. Yoder, N. P. Guisinger, M. C. Hersam*, R. Jorn, C.-C. Kaun and T. Seideman*, "Quantifying desorption of saturated hydrocarbons from silicon with quantum calculations and scanning tunneling microscopy", Phys. Rev. Lett. 97, 187601 (2006).
    [ DOI:10.1103/PhysRevLett.97.187601 ]
  57. C.-C. Kaun, R. Jorn, and T. Seideman*, "Spontaneous oscillation of current in fullerene molecular junctions", Phys. Rev. B 74, 045415 (2006).
    [ DOI:10.1103/PhysRevB.74.045415 ]
  58. C.-C. Kaun and T. Seideman*, "Current-driven oscillations and time-dependent transport in nanojunctions" , Phys. Rev. Lett. 94, 226801 (2005).
    [ DOI:10.1103/PhysRevLett.94.226801 ]
  59. C.-C. Kaun, H. Guo*, P. Grütter, and R. B. Lennox, "Momentum filtering effect in molecular wires", Phys. Rev. B 70, 195309 (2004).
    [ DOI:10.1103/PhysRevB.70.195309 ]
  60. Y. Zhu, C.-C. Kaun, and H. Guo*, "Contact, charging, and disorder effects on charge transport through a model DNA molecule", Phys. Rev. B 69, 245112 (2004).
    [ DOI:10.1103/PhysRevB.69.245112 ]
  61. C.-C. Kaun* and H. Guo, "Resistance of alkanethiol molecular wires", Nano Lett. 3, 1521 (2003).
    [ DOI:10.1021/nl0346023 ]
  62. C.-C. Kaun*, B. Larade, and H. Guo, "Electrical transport through oligophenylene molecules: A first-principles study of the length dependence", Phys. Rev. B 67, 121411 (R) (2003).
    [ DOI:10.1103/PhysRevB.67.121411 ]
  63. C.-C. Kaun, B. Larade, H. Mehrez, J. Taylor, and H. Guo*, "Current-voltage characteristics of carbon nanotubes with substitutional nitrogen", Phys. Rev. B 65, 205416 (2002).
    [ DOI:10.1103/PhysRevB.65.205416 ]