Novel 2D materials II

2D materials are important ingredients for future technology. Our primary goals are in discovering new 2D materials and studying how defects affect their electronic structure and optical properties (e.g., characterized by excitons) as used for defect-assisted gas sensing, chemical functionalization, switching of magnetization, etc.

Our computational protocol typically involves electronic structure calculations based on density functional theory and, where needed, determination of bias-dependent conductivity via the non-equilibrium Green’s function approach. Our activities include predicting of quantum transport properties for various sensing applications [1,2,3], discovering new families of materials [4,5], demonstrating that a defected graphene can manipulate the spin state of a magnetic molecule via the application of strain [6].

A substantial part of our work is focused on theoretical investigations of photocatalysis, as 2D semiconductor materials display superior properties for applications as efficient photocatalysts in the solar-to-chemical energy conversion [7]. We recently looked for optimum photocatalytic activity of ultra-thin silicane and germanane with a series of functionalizing adatoms [8,9]. We also identified Boron monolayers as the lightest 2D catalytic materials, based on our electronic structure calculations [10].

Link to Graphene webpage. Contact: Biplab Sanyal.


  1. G. Sivaraman, F. A. L. de Souza, R. G. Amorim, W. L. Scopel, M. Fyta, and R. H. Scheicher, “Electronic Transport along Hybrid MoS2 Monolayers”, Journal of Physical Chemistry C 120, 23389 (2016).

  2. F. A. L. de Souza, R. G. Amorim, W. L. Scopel, and R. H. Scheicher, “Nano-structured interface of graphene and h-BN for sensing applications”, Nanotechnology 27, 365503 (2016).

  3. R. G. Amorim and R. H. Scheicher, “Silicene as a new potential DNA sequencing device”, Nanotechnology 26, 154002 (2015).

  4.  S. Lebegue, T. Björkman, M. Klintenberg, R. Nieminen, and O. Eriksson, “Two-dimensional materials from data filtering and ab-initio calculations”, Phys. Rev. X 3, 031002 (2013).

  5. W. Sun, Y. Li, B. Wang, X. Jiang, M. I. Katsnelson, P. Korzhavyi, O. Eriksson, and I. Di Marco, “A new 2D monolayer BiXene, M2C (M = Mo, Tc, Os)”, Nanoscale 8, 15753 (2016).

  6.  S. Bhandary, S. Ghosh, H. Herper, H. Wende, O. Eriksson, and B. Sanyal, “Graphene as a Reversible Spin Manipulator of Molecular Magnets”, Phys. Rev. Lett. 107, 257202 (2011).

  7.  Y. Li, Y. Li, C. M. Araujo, W. Luo and R. Ahuja, “Single-layer MoS2 as an efficient photocatalyst”, Catal. Sci. Technol. 3, 2214 (2013).

  8. C. Rupp, S. Chakraborty, J. Anversa, R. Baierle, R. Ahuja, “Rationalizing Hydrogen and Oxygen Evolution Reaction Activity of Two-dimensional Hydrogenated Silicene and Germanene”, ACS Appl. Mater. Interfaces 8, 1536 (2016).

  9. C. Rupp, S. Chakraborty, R. Ahuja, R. Baierle, “The effect of impurities in ultra-thin hydrogenated silicene and germanene: A first principles study”, Phys. Chem. Chem. Phys. 17, 22210 (2015).

  10. S. Mir, S. Chakraborty, P. K. Jha, J. Warna, H. Soni, P. Jha, R. Ahuja, “Two-dimensional Boron: Lightest Catalyst for Hydrogen and Oxygen Evolution Reaction”, Applied Physics Letters 109, 053903 (2016).