Institute of High Performance Computing


People: Vibrant & Dynamic Culture



IHPC Independent Investigatorship (I³)

Dr. Su Ying QUEK

Dr. Su Ying QUEK

Research Interests:

    --> We use first principles approaches (i.e. approaches with well-defined approximations but no adjustable parameters) to make predictions on the electronic structure and transport properties of different material systems, such as graphene, topological insulators and single-molecule junctions. The uniqueness of our approach is that we can combine many-electron theories with mean-field theories into a practical and predictive tool to predict transport properties in nanoscale systems. We also work closely with experimentalists to understand experimental observations and guide experiments. In particular, we have recently focused on research involving emerging 2D materials, such as graphene and two-dimensional transition metal dichalcogenides. Dr Quek has recently been awarded a S$3m Singapore National Research Foundation Fellowship Grant to lead a team in "Spin Transport across Interfaces in Emerging Materials - Towards Materials Design for Next Generation Data Storage Applications". Motivated students and postdocs are welcome to apply!


    • PhD, Applied Physics, Harvard University, USA, 2006 • Master of Science, Applied Mathematics, Harvard University, USA, 2001 • BA Honours (1st class), Mathematics, University of Cambridge, England, 2000

Published Journals/ Articles:


    • Y. Zhao, X. Luo, H. Li, J. Zhang, P. A. T. Araujo, C. K. Gan, H. Zhang*, S. Y. Quek*, M. S. Dresselhaus, and Q. Xiong*, “Interlayer breathing and shear modes in few-trilayer MoS2 and WSe2”, Nano Lett 13, 1007 (2013)
    • X. Luo, M. Sullivan and S. Y. Quek*, “First Principles Investigations of the Atomic, Electronic, and Thermoelectric Properties of Equilibrium and Strained Bi2Se3 & Bi2Te3, with van der Waals Interactions”, Physical Review B 86, 184111(2012)
    • I. Tamblyn, P. Darancet, S.Y. Quek, S.A. Bonev, and J.B. Neaton, “Electronic energy level alignment at metal-molecule interfaces with a GW approach”, Physical Review B, 84, 201402 (R) (2011)
    • S.Y. Quek, H.J. Choi, S.G. Louie, and J.B. Neaton, “Thermopower of Amine-Gold Linked Aromatic Molecular Junctions from First Principles”, ACS Nano, 5 (1), 551 (2011)
    • M. Dell’Angela, G. Kladnik, A. Cossaro, A. Verdini, M. Kamenetska, I. Tamblyn, S.Y. Quek, J.B. Neaton, D. Cvetko, A. Morgante, L. Venkataraman, “Relating Energy Level Alignment and Amine-Linked Molecular Junction Conductance”, Nano Letters, 10 (7), 2470 (2010)
    • M. Kamenetska, S.Y. Quek, A.C. Whalley, M.L. Steigerwald, H.J. Choi, S.G. Louie, C. Nuckolls, M.S. Hybertsen, J.B. Neaton, L. Venkataraman, “Conductance and Geometry of Pyridine-Linked Single Molecule Junctions”, Journal of the American Chemical Society, 132 (19), 6817 (2010)
    • S.Y. Quek, H.J. Choi, S.G. Louie, and J.B. Neaton, “Length Dependence of Conductance in Aromatic Single-Molecule Junctions”, Nano Letters, 9 (11), 3949 (2009)
    • S.Y. Quek, M. Kamenetska, M.L. Steigerwald, H.J. Choi, S.G. Louie, M.S. Hybertsen, J. B. Neaton and L. Venkataraman, "Mechanically-Controlled Binary Conductance Switching of a Single-Molecule Junction", Nature Nanotechnology, 4, 230 (2009)
    • Y. Qi, I. Ratera, J.Y. Park, P.D. Ashby, S.Y. Quek, J.B. Neaton, M. Salmeron, “Mechanical and charge transport properties of alkanethiol self-assembled monolayers on Au(111) surface: The Role of Molecular Tilt”, Langmuir, 24, 2219 (2008)
    • X. Deng, S.Y. Quek, M.M. Biener, J. Biener, R. Schalek, E. Kaxiras and C.M. Friend, “Selective thermal reduction of single-layer MoO3 nanostructures on Au(111)”, Surface Science, 602, 1166 (2008)
    • S.Y. Quek, L. Venkataraman, H.J. Choi, S.G. Louie, M.S. Hybertsen and J.B. Neaton, “Amine-Gold Linked Single-Molecule Circuits: Experiment and Theory”, Nano Letters 7, 3477 (2007)
    • S.Y. Quek, M.M. Biener, J. Biener, J. Bhattacharjee, C.M. Friend, U.V. Waghmare and E. Kaxiras, “Structure of incommensurate gold sulfide monolayer on Au(111)”, Journal of Chemical Physics 127, 104704-1 (2007)
    • S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras and S.G. Louie, “Negative Differential Resistance in Transport through Organic Molecules on Silicon”, Physical Review Letters 98, 066807 (2007)
    • S.Y. Quek, M.M. Biener, J. Biener, J. Bhattacharjee, C.M. Friend, U.V. Waghmare and E. Kaxiras, “Rich co-ordination chemistry of Au adatoms in gold sulfide monolayer on Au(111)”, Journal of Physical Chemistry B 110(32), 15663 (2006)
    • S.Y. Quek, J.B. Neaton, M.S. Hybertsen, E. Kaxiras and S.G. Louie, “First-principles studies of the electronic structure of cyclopentene monolayers on Si(001): Density functional theory and GW calculations”, Physica Status Solidi (b) 243, 2048 (2006)
    • S.Y. Quek, C.M. Friend and E. Kaxiras, “Active role of buried ultrathin oxide structures in catalysis: Au on reduced titania”, Surface Science 600, 3388 (2006)
    • S.Y. Quek, M.M. Biener, J. Biener, C.M. Friend and E. Kaxiras, “Tuning electronic properties of novel metal oxide nanocrystals using interface interactions: MoO3 monolayers on Au(111)”, Surface Science Letters 577, L71 (2005)

Invited Presentations

    • Invited Talk, 15th Asian Workshop on First-Principles Electronic Structure Calculations (ASIAN-15), Taipei, November 2012. “Prediction of Anomalous Length-Independent Resonant Transmission Peaks in Nanostructured Armchair Graphene Nanoribbon Junctions”
    • Invited Seminar, Department of Physics, National University of Singapore, October 2012. “First Principles Insights into Mechanisms of Charge Transport at the Nanoscale: From Tunneling to Resonant Regimes”
    • Invited Talk, The 6th Conference of the Asian Consortium on Computational Materials Science, Singapore, September 2011. “Length Dependence of Conductance and Thermopower in Aromatic Single-Molecule Junctions: First Principles Calculations and Comparison with Experiment”
    • Invited Talk, International Conference on Materials for Advanced Technologies, Singapore, June 2011. “First Principles Studies of Single-molecule Junctions: Conductance, Thermopower and Mechanically-controlled Switching”
    • Invited Seminar, Division of Physics and Applied Physics, Nanyang Technological University, Singapore, April 2011. “First Principles Studies of Conductance and Mechanically-Controllable Switching in Single-Molecule Junctions”
    • Molecular Foundry User Meeting, Lawrence Berkeley National Lab, November 2008. “First Principles Studies of Conductance and Mechanically-Controlled Switching in Single-Molecule Junctions”
    • California State University, Northridge, Department of Physics and Astronomy, April 2008. "Understanding the electronic transport properties of single-molecule junctions from first principles"
    • American Physical Society Meeting, New Orleans, Louisiana, March 2008. “Understanding the Conductance of Single-Molecule Junctions from First Principles”
    • Molecular Conduction Workshop, Purdue University, July 2007. “Amine-Gold Linked Single-Molecule Junctions: First-Principles Calculations and Comparison to Experiment”
    • The Molecular Foundry, Lawrence Berkeley National Lab, September 2006. “First-Principles Studies of the Electronic Properties of Molecular Nanostructures and Novel Nanoscale Assemblies”
    • Nanyang Technological University, Singapore, August 2005. “Theoretical Investigations of Interfacial Effects in Nanoscale Structures”

Book Chapter(s)

    • S.Y. Quek and E. Kaxiras, “Applications of Thin Film Oxides in Catalysis”, Book Chapter in “Thin Film Metal-oxides: Fundamentals and Applications in Electronics and Energy”, Edited by Ramanathan, Shriram, Springer (2010)

Research Group


    • Dr Narjes GORJIZADEH (Ph.D. Tohoku University, Japan)
    • Dr LUO Xin (Ph.D. Sun Yat-Sen University, China)

    Graduate Students:

    • LI Suchun (co-supervised with Prof. FENG Yuan Ping, NUS)


    • Dr Quek is now a Singapore National Research Foundation Fellow. She will be taking up a primary appointment in the Department of Physics at the National University of Singapore and the Graphene Research Center, while keeping a joint appointment at the Institute of High Performance Computing.
    • Congratulations to Dr Narjes Gorjizadeh, winner of the Best Poster Award at the A*STAR Chemistry Symposium 2011!
    • Dr Quek is now an Adjunct Assistant Professor in the Division of Physics and Applied Physics, School of Physical and Mathematical Sciences, NTU.

This page is last updated at: 19-JUL-2013