Chun-Wei Pao 包淳偉
Associate Research Fellow

Ways to contact me:
Fax: 02-2787-3122
Address: Research Center for Applied Sciences, Academia Sinica
128 Sec. 2, Academia Rd., Nankang, Taipei 11529, Taiwan



Research Fields:

  • Atomistic simulations of graphene defect properties
  • CVD graphene growth kinetics
  • Multiscale simulations of bulk heterojunction organic photovoltaic cells
  • Atomistic simulations of water/graphene interfaces
  • Molecular dynamics simulation of LiFePO4 or graphene-based supercapacitors

Recent Publications:

  1. Cheng-Lun Wu, Fang-Cheng Li, Chun-Wei Pao*, David J. Srolovitz* (2017), "Folding Sheets with Ion Beams", Nano Letters 17, 249-254.
    [ DOI:10.1021/acs.nanolett.6b03976 ]
  2. Ramon Valencia Maturana and Chun-Wei Pao* (2016), "Electronic and carrier transport properties of small molecule donors", Multiscale and Multiphysics Mechanics 1 305-326.
    [ DOI:10.12989/mmm.2016.1.4.305 ]
  3. Cheng-Kuang Lee, Chun-Wei Pao* (2016), "Multiscale Molecular Simulation of Solution Processing of SMDPPEH:PCBM Small Molecule Organic Solar Cells", ACS Applied Materials & Interfaces 8, 20691-20700
    [ DOI:10.1021/acsami.6b05027 ]
  4. Ilias Amanatidis, Jing-Yao Kao, Li-Yang Du, Chun-Wei Pao, Yu-Chang Chen* (2016), "Thermoelectric Efficiency of Single-Molecule Junctions: Phase Diagram Constructed from First-Principles Calculations", Journal of Physical Chemistry C 119, 28728-28736.
    [ DOI:10.1021/acs.jpcc.5b09221 ]
  5. Meng-Yu Lin, Cheng-Hung Wang, Chun-Wei Pao, Shih-Yen Lin* (2015), "Transferring-free and large-area graphitic carbon film growth by using molecular beam epitaxy at low growth temperature", Journal of Crystal Growth, 425, 177-180.
    [ DOI:10.1016/j.jcrysgro.2015.02.039 ]
  6. Cheng-Kuang Lee, Chun-Wei Pao*, Berend Smit* (2015),"PSII-LHCII Supercomplex Organizations in Photosynthetic Membrane by Coarse-Grained Simulation", Journal of Physical Chemistry B, 119, 3999.
    [ DOI:10.1021/jp511277c ]
  7. Cheng-Kuang Lee, Olga Wodo, Baskar Ganapathysubramonian*, Chun-Wei Pao* (2014), "Electrode Materials, Thermal Annealing Sequences, and Lateral/Vertical Phase Separation of Polymer Solar Cells from Multiscale Molecular Simulations", ACS Applied Materials & Interfaces,6, 20612.
    [ DOI:10.1021/am506015r ]
  8. Cheng-Kuang Lee, Chun-Wei Pao* (2014), "Nanomorphology Evolution of P3HT:PCBM Blends during Solution-Processing from Coarse-Grained Molecular Simulations", Journal of Physical Chemistry C 118, 11224.
    [ DOI:10.1021/jp501323p ]
  9. Te-Huan Liu, Chun-Wei Pao*, Chien-Cheng Chang* (2014), "Anisotropic thermal conductivity of MoS2 nanoribbons: Chirality and edge effects", Applied Physics Letters 104, 201909.
    [ DOI:10.1063/1.4878395 ]
  10. Te-Huan Liu, Chun-Wei Pao*, Chien-Cheng Chang* (2014), "Mechanical mutability of polycrystalline graphene from atomistic simulations", Computational Materials Science 91, 56.
    [ DOI:10.1016/j.commatsci.2014.04.031 ]
  11. Chang-Wen Chen, Zheng-Yu Huang, Yi-Min Lin, Wei-Ching Huang, Yi-Hong Chen, Joseph Strzalka, Angela Y. Chang, Richard D. Schaller, Cheng-Kuang Lee, Chun-Wei Pao, and Hao-Wu Lin* (2014), "Morphology, Molecule Stacking, Carrier Dynamics and Device Performance Correlations in Vacuum-Deposited Small-Molecule Organic Solar Cells", Physical Chemistry Chemical Physics 16, 8852.

    [ DOI:10.1039/C3CP55385J ]
  12. Te-Huan Liu, Shang-Chin Lee, Chun-Wei Pao*, Chien-Cheng Chang* (2014), "Anomalous thermal transport along the grain boundaries of bicrystalline graphene nanoribbons from atomistic simulations", CARBON 73, 432.
    [ DOI:10.1016/j.carbon.2014.03.005 ]
  13. Te-Huan Liu, Chun-Wei Pao*, Chien-Cheng Chang* (2013), "An Analytical Model for Calculating Thermal Properties of 2D Nanomaterials", Applied Physics Letters 103, 171909.
    [ DOI:10.1063/1.4826693 ]
  14. Dhananjaya Patra, Tzu-Yen Huang, Chao-Cheng Chiang, Ramon Orlando Valencia Maturana, Chun-Wei Pao, Kuo-Chuan Ho, Kung-Hwa Wei, and Chih-Wei Chu* (2013),"2-Alkyl-2-thienyl–Substituted Benzo[1,2-b:4,5-b´]dithiophene-Based Donor Molecules for Solution-Processed Organic Solar Cells", ACS Applied Materials & Interfaces 5, 9494.
    [ DOI:10.1021/am4021928 ]
  15. Wei-Hsun Lin, Kai-Wei Wang, Yu-An Liao, Chun-Wei Pao, and Shih-Yen Lin* (2013), "The Formation Mechanisms and Optical Characteristics of GaSb Quantum Rings", Journal of Applied Physics 114 053509.
    [ DOI:10.1063/1.4817419 ]
  16. Te-Huan Liu, Chun-Wei Pao*, Chien-Cheng Chang* (2013), "Thermal response of grain boundaries in graphene sheets under shear strain from atomistic simulations", Computational Materials Science, 70, 163.
    [ DOI:10.1016/j.commatsci.2012.12.037 ]
  17. Cheng-Kuang Lee, Chun-Wei Pao*, Chun-Wei Chen (2013), "Correlation of nanoscale organizations of polymer and nanocrystals in polymer/inorganic nanocrystal bulk heterojunction hybrid solar cells: insights from multiscale molecular simulations", Energy & Environmental Science 6, 307.
    [ DOI:10.1039/C2EE23372J ]
  18. Bo Song, Jacob Jansen, Frans D. Tichelaar, Henny W. Zandbergen, Grzegorz Gajewski, Chun-Wei Pao, David J. Srolovitz (2013), “In situ transmission electron microscopy and first-principles study of Au(100) surface dislocation dynamics”, Surface Science 608, 154.
    [ DOI:10.1016/j.susc.2012.10.003 ]
  19. Wen-Jay Lee, Chun-Wei Pao, Yeng-Tseng Wang, Wan-Sheng Su, Jee-Gong Chang* (2012), "Diffusion of the Vacancy Defect Leading to the Formation of Multi-Shell Structure", Journal of Applied Physics 112, 114301.
    [ DOI:10.1063/1.4766406 ]
  20. Meng-Yu Lin, Wei-Ching Guo, Meng-Hsun Wu, Pro-Yao Wang, Te-Huan Liu, Chun-Wei Pao, Chien-Cheng Chang, Shih-Yen Lin* (2012), ``Low-Temperature Grown Graphene Films by Using Molecular Beam Epitaxy'', Applied Physics Letters 101, 221911.
    [ DOI:10.1063/1.4768948 ]
  21. Chih-Cheng Lin, Po-Hsun Ho, Chi-Liang Huang, Chao-Hung Du, Chen-Chieh Yu, Hsuen-Li Chen, Yun-Chieh Yeh, Shao-Sian Li, Cheng-Kuang Lee, Chun-Wei Pao, Ching-Pin Chang, Ming-Wen Chu, Chun-Wei Chen* (2012), "Dependence of Nanocrystal Dimensionality on the Polymer Nanomorphology, Anisotropic Optical Absorption and Carrier Transport in P3HT:TiO2 Bulk Heterojunctions", Journal of Physical Chemistry C 116, 25081.
    [ DOI:10.1021/jp306921e ]
  22. Wen-Jay Lee, Chun-Wei Pao, Jee-Gong Chang* (2012), "Helical Multi-Shell Structures in Gold Nanobridge and Suspending Nanowire", Journal of Nanoparticle Research 14, 1058.
    [ DOI:10.1007/s11051-012-1058-3 ]
  23. Cheng-Kuang Lee, Chun-Wei Pao* (2012), "Solubility of [6,6]-Phenyl-C61-butyric Acid Methyl Ester and Optimal Blending Ratio of Bulk Heterojunction Polymer Solar Cells", Journal of Physical Chemistry C 116, 12455
    [ DOI:10.1021/jp3028947 ]
  24. Te-Huan Liu, Chun-Wei Pao*, Chien-Cheng Chang* (2012), "Effects of dislocation densities and distributions on graphene grain boundary failure strengths from atomistic simulations", CARBON 50, 3465
    [ DOI:10.1016/j.carbon.2012.03.012 ]
  25. Chun-Wei Pao*, Te-Huan Liu, Chien-Cheng Chang*, David J. Srolovitz (2012), "Graphene defect polarity dynamics", CARBON 50, 2870
    [ DOI:10.1016/j.carbon.2012.02.055 ]
  26. Ang-Yu Lu , Sung-Yen Wei , Chih-Yu Wu , Yenny Hernandez , Tzu-Yin Chen , Chun-Wei Pao, Fu-Rong Chen , Lain-Jong Li* and Zhen-Yu Juang* (2012), "Decoupling of CVD graphene by controlled oxidation of recrystallized Cu", RSC Advances 2, 3008-13
    [ DOI:10.1039/C2RA01281B ]
  27. Grzegorz Gajewski, Chun-Wei Pao* (2011), "Ab Initio Calculations of the Reaction Pathways for Methane Decomposition Over the Cu (111) Surface", Journal of Chemical Physics 135, 064707.
    [ DOI:10.1063/1.3624524 ]
  28. Cheng-Kuang Lee, Chun-Wei Pao*, Chih-Wei Chu (2011), "Multiscale molecular simulations of the nanoscale morphologies of P3HT:PCBM blends for bulk heterojunction organic photovoltaic cells", Energy & Environmental Science 4, 4124.
    [ DOI:10.1039/C1EE01508G ]
  29. Te-Huan Liu, Grzegorz Gajewski, Chun-Wei Pao*, Chien-Cheng Chang* (2011), "Structure, energy, and structural transformations of graphene grain boundaries from atomistic simulations", CARBON 49, 2306-17
    [ DOI:10.1016/j.carbon.2011.01.063 ]
  30. Chun-Wei Pao*, Stephen M. Foiles, Edmund B. Webb III, David J. Srolovitz and Jerrold A. Floro (2009), "Atomistic simulations of the stress and microstructure evolution during poly-crystalline Ni film growth", Physical Review B 79, 224113.
    [ DOI:10.1103/PhysRevB.79.224113 ]
  31. Chun-Wei Pao* and David J. Srolovitz (2008), "Compressive lm stresses in a thin, tensile heteroepitaxial fi lm", Applied Physics Letters 93, 011903.
    [ DOI:10.1063/1.2955833 ]
  32. Chun-Wei Pao*, Stephen M. Foiles, Edmund B. Webb III, David J. Srolovitz and Jerrold A. Floro (2007), "Thin fi lm compressive stresses due to adatom insertion into grain boundaries", Physical Review Letters 99, 036102.
    [ DOI:10.1103/PhysRevLett.99.036102 ]
  33. Chun-Wei Pao*, David J. Srolovitz, and Henny W. Zandbergen (2007), "Thermodynamic and kinetic properties of surface dislocations on Au (001) from atomistic simulations", Physical Review B 75, 195405; selected in Virtual Journal of Nanoscale Science and Technology 15, May 14.
    [ DOI:10.1103/PhysRevB.75.195405 ]
  34. Henny W. Zandbergen*, Chun-Wei Pao, and David J. Srolovitz (2007), "Dislocation Injection, Reconstruction, and Atomic Transport on {001} Au Terraces", Physical Review Letters 98, 036103; highlighted in the Research News section of Nano Today in April, 2007.
    [ DOI:10.1103/PhysRevLett.98.036103 ]
  35. Chun-Wei Pao* and David J. Srolovitz (2006), "Atomistic simulation of stress evolution during island growth", Journal of the Mechanics and Physics of Solids 54, 2527-2543.
    [ DOI:10.1016/j.jmps.2006.07.008 ]
  36. Chun-Wei Pao*, David J. Srolovitz, and Carl V. Thompson (2006), "E ffects of surface defects on surface stresses of Cu (001) and (111)", Physical Review B 74, 155437; selected in Virtual Journal of Nanoscale Science and Technology 14, November 1.
    [ DOI:10.1103/PhysRevB.74.155437 ]
  37. Chun-Wei Pao* and David J. Srolovitz (2006), "Stress and morphology evolution during island growth", Physical Review Letters 96, 186103.
    [ DOI:10.1103/PhysRevLett.96.186103 ]