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B.Sc. (Chemistry), The University of Hong Kong (1998); Ph.D. (Theoretical Chemistry), The University of Hong Kong (2003)

Contact Information

Institute of High Performance Computing,
Agency for Science, Technology and Research,
1 Fusionopolis Way, #16-16 Connexis,

Singapore 138632

Tel: (65) 6419 1243
Fax: (65) 6463 2536

Research Interests

  • Nanomaterials for energy & device applications

i) Post-Li ion battery: We investigate and design electrode materials from first-principles for multivalent-ion battery, organic battery and sulphur-based battery.

ii) Nano photovoltaic: We investigate and design nanomaterials with effective charge separation via nanosizing and alloying for photoelectric conversion applications such as solar cells and solar water splitting technology.

iii) Nanowire & molecular wire devices: We investigate the electronic and electrical properties of nanowires, 2D nanomaterials and organometallic wires for nanoscaled electronics and spintronics.

  • Surface chemistry

We develop first-principles approach to understand the fundamental interactions between adsorbate and substrate for chemical processes such as extraction, and growth mechanisms of nanomaterials.


Representative Publications

  • “Quantum mechanical rippling of a MoS2 monolayer controlled by interlayer bilayer coupling”, Y. Zheng, J. Chen, M.-F. Ng, Y. P. Liu, A. Li, S. J. O’Shea, T. Dumitrică, K. P. Loh*, Phys. Rev. Lett. 114, 065501 (2015).
  • “New insights into the adsorption of aurocyanide ion on activated carbon surface: Electron microscopy analysis and computational studies using fullerene-like models”, C.-Y. Yin*, M.-F. Ng*, M. Saunders, B. M. Goh, G. Senanayake, A. Sherwood, and M. Hampton, Langmuir 30, 7703 (2014).
  • “Unveiling stable group IV alloy nanowires via a comprehensive search and their electronic band characteristics”, M.-F. Ng* and T. L. Tan*, Nano Lett. 13, 4951 (2013).
  • “Enhanced Li adsorption and diffusion in single-walled silicon nanotubes: an ab initio study”, V. V. Kulish, M.-F. Ng*, O. I. Malyi, P. Wu*, and Z. Chen*, ChemPhysChem 14, 1161 (2013).
  • “Chemically doped radial junction characteristics in silicon nanowires”, M.-F. Ng* and S. W. Tong, Nano Lett. 12, 6133 (2012).
  • “First-principles study of silicon nanowire approaching the bulk limit”, M.-F. Ng*, M. B. Sullivan, S. W. Tong, and P. Wu*, Nano Lett. 11, 4794 (2011).
  • “Graphene intermediate layer in tandem organic photovoltaic cells”, S. W. Tong, Y. Wang, Y. Zheng, M.-F. Ng, and K. P. Loh, Adv. Funct. Mater. 21, 4430 (2011).
  • “Evaluation of Sn Nanowire Encapsulated Carbon Nanotube for Li-ion Battery Anode by DFT Calculations”, M.-F. Ng, J. W. Zheng, and P. Wu*, J. Phys. Chem. C 114, 8542 (2010).
  • “Theoretical studies on structural, magnetic and spintronic characteristics of sandwiched EunCOTn+1 (n=1-4) clusters”, X. Y. Zhang, M.-F. Ng, Y. B. Wang, J. L. Wang*, and S.-W. Yang*, ACS Nano 3, 2515 (2009).
  • “Geometry dependent I-V characteristics of silicon nanowires”, M.-F. Ng*, L. Shen, L. Zhou, S.-W.  Yang*, and V. B. C. Tan, Nano Lett. 8, 3662 (2008).
  • “One-dimensional iron-cyclopentadienyl sandwich molecular wire with half metallic, negative differential resistance and high spin filter efficiency properties”, L. Zhou, S.-W. Yang*, M.-F. Ng, M. B. Sullivan, V. B. C. Tan, and L. Shen, J. Am. Chem. Soc. 130, 4023 (2008).
  • “Theoretical investigation of silicon nanowires: Methodology, geometry, surface modification, and electrical conductivity using a multiscale approach”, M.-F. Ng, L. Zhou, S.-W. Yang*, L. Y. Sim, V. B. C. Tan, and P. Wu, Phys. Rev. B 76, 155435 (2007).