Since the synthesis of graphene in 2004, an extensive study of carbon-based and non-carbon-based 2-D materials has been carried inside the scientific community. 2D materials have shown outstanding chemical and physical properties due to quantum confinement, which has led to possible applications in catalysis, sensors, coatings, thermoelectric materials, and more. Among the non-carbon-based 2D materials, phosphorene has generated great attention due to its puckered structure with free pair of electrons, high electronic and thermal mobility, and its tunable direct bandgap.

In order to exploit phosphorene as an electronic, thermal, and thermoelectric material, chemical functionalization is desired to be computationally studied. Exploring the covalent functionalization with molecules of different functional groups can provide the opportunity for extended modulations and tuning of physical properties, giving access to the combination of the intrinsic properties of phosphorene with those of the functional groups, and serve as a basis of new material applications and hybrid heterostructures. [1]

The Chair of Materials Science and Nanotechnology is looking for a highly motivated student to complete her/his master thesis project in the project “Tuning the Electronic and Thermal Properties of Phosphorene by Chemical Functionalization”.

The student will:

• Get familiar with Density Functional based Tight Binding method implemented in DFTB+ [2].


• Understand the basic principles of carrier transport under the Landauer-Büttiker formalism [3].


• Compute electronic band structure, the density of states, and electronic transmission function of functionalized phosphorene.


• Compute phonon band structure, normal modes, and phonon transmission function of functionalized phosphorene.


• Analyze the results and determine the trends by comparing different functionalized molecules (size, functional group, coverage).


References

[1] Hirsch, A., & Hauke, F. (2018). Post-Graphene 2D Chemistry: The Emerging Field of Molybdenum Disulfide and Black Phosphorus Functionalization. Angewandte Chemie (International ed. in English), 57(16), 4338–4354. https://doi.org/10.1002/anie.201708211.

[2] B. Hourahine et al. (2020) ."DFTB+, a software package for efficient approximate density functional theory based atomistic simulations", J. Chem. Phys. 152, 124101 https://doi.org/10.1063/1.5143190

[3] Foa Torres, L., Roche, S., & Charlier, J. (2020). Green’s Functions and Ab Initio Quantum Transport in the Landauer–Büttiker Formalism. In Introduction to Graphene-Based Nanomaterials: From Electronic Structure to Quantum Transport (pp. 379-400). Cambridge: Cambridge University Press. doi:10.1017/9781108664462.015