INT Home | Legals | Sitemap | INT-ra Net | KIT

Postdoctoral Positions in Computational Materials Design

We anticipate openings postdoctoral researchers with a background of theoretical physics or chemistry and strong computational skills in the development and application of methods for virtual materials design and accelerated simulation methods. Candidates should have expertise in computational or quantum chemistry, theoretical physics, or related areas. We expect the ability and desire to work in a heterogeneous interdisciplinary environment, strong research skills, and a history of innovation and accomplishment documented by a strong academic record. Prior involvement in the development of complex computational methods and appropriate skills in software engineering using state-of-the-art object-oriented languages would be very beneficial. Experience in high-performance computing is also beneficial.

Research at the materials simulation group (www.int.kit.edu/nanosim, staff ~ 20) at the Institute of Nanotechnology (www.int.kit.edu) has recently focused on the development of predictive multiscale materials design with applications of organic light emitting diodes, organic photovoltaics, molecular electronics, designer polymers, metal organic frameworks and novel 2D materials, such as graphene. The institute (staff ~300) is a central pillar of the research program Science and Technology of Nanosystems of the Helmholtz Society and offers a stimulating multidisciplinary work environment addressing many topical problems in nanoscience and technology, both experimentally and theoretically. Since the merger of the former Research Center Karlsruhe and Karlsruhe University, it is part of the Karlsruhe Institute of Technology, one of the largest research sites in Europe. This is not a formal advertisement for any particular position, as all emerging positions will be filled according to the regulations of KI. You will find the links to the official job posting at the bottom of this text when available, but you can send your application already now.

Inquiries should be directed via email to wolfgang.wenzel∂kit.edu with a full CV including their employment record and academic achievements. Copies of university transcripts or certificates are not required at this point. Candidates whose native language is not English should document their proficiency in written and spoken English.

 

Ph.D. thesis

Ph.D. Positions in Materials Modelling

We anticipate openings for Ph.D. students with a background of theoretical physics or chemistry and strong computational skills the development and application of methods for predictive multi-scale materials modelling and design toward applications in organic electronics and soft matter. Candidates should have expertise in computational or quantum chemistry, theoretical physics, or related areas. We expect the ability and desire to work in a heterogeneous interdisciplinary environment, strong research skills, and a history of innovation and accomplishment documented by a strong academic record. Prior involvement in the development of complex computational methods and appropriate skills in software engineering using state-of-the-art object-oriented languages would be very beneficial.

Research at the nano-bio-simulation group (www.int.kit.edu/nanosim, staff ~ 20) at the Institute of Nanotechnology (www.int.kit.edu) has recently focused on the development of predictive multiscale materials design with applications of organic light emitting diodes, organic photovoltaics, molecular electronics, designer polymers and novel 2D materials, such as graphene. The institute (staff ~300) is a central pillar of the research program Science and Technology of Nanosystems of the Helmholtz Society and offers a stimulating multidisciplinary work environment addressing many topical problems in nanoscience and technology, both experimentally and theoretically. Since the merger of the former Research Center Karlsruhe and Karlsruhe University, it is part of the Karlsruhe Institute of Technology, one of the largest research sites in Europe. This is not a formal advertisement for any particular position, as all emerging positions will be filled according to the regulations of KIT after a formal notice of funding has been received.

Inquiries should be directed via email to wolfgang.wenzel∂kit.edu with a full CV including their employment record and academic achievements. Copies of university transcripts or certificates are not required at this point. Candidates whose native language is not English should document their proficiency in written and spoken English. 


Bachelor/Master-Thesis or Hiwi-jobs

We are constantly looking for motivated students who are interested in doing their Bachelor/Master thesis or help us with our research projects in terms of a student job (Hiwi). Please send your enquiries in this respect directly by email to: wolfgang.wenzel∂kit.edu. Apart from this, there are specific topics which we propose right now as follows.




1) Bachelor/Master thesis in the area of quantum transport in carbon nanotube/metal contacts


   
Atomistic structure of the carbon nanotube contacted to the metallic electrodes as it is simulated The object of research as it looks in reality (SEM picture)

Motivation. Nanocarbons (carbon nanotubes (CNT), carbon nanoribbons (CNR) and graphene) are unique materials for the future electronics in that they have electron mobility as high as 105 m2/Vs compared to 1.4x103 m2/Vs of that of Si (among other attractive features). Carbon-based electronics is a possible contender of the silicon-based electronics, which has almost reached its technological limit. Regardless of the specific electronic device where nanocarbons are utilized, they have to be connected to an external circuit, which, in practice, means that the contact between the carbon nanotube and metallic electrodes is unavoidable (in what follows, we are talking about a CNT as an example). Experimental studies showed that these are not internal properties of CNTs, which limit the current in a junction, but the contact resistance [1]. This yields the necessity to understand CNT-metal contacts theoretically to decide, what has to be done in practice to diminish their parasitic effect.

Your tasks. Your goal will be to predict theoretically quantum transport properties of carbon nanotube/metal contacts, which real-world counterparts will be fabricated by our experimental partner. More specifically, you will have to explain observed dependence of the carbon-nanotube’s contact resistance on the specific metal, chirality of the carbon nanotube, purity of the nanotubes, and the contact geometry.

Approach.
Due to the nanoscale size and the perfection of the system in hand, an electron can be considered as a wave, whose motion is coherent. The electronic structure of the medium where an electron moves is treated at a level of atomic/molecular orbitals, which are described with the density functional theory. The nonequilibrium Green’s functions method is used as a convenient tool to solve the Schrödinger-like (Kohn-Sham) equation in the basis of these orbitals. You will use and further develop the method and simulation framework developed by one of the Wenzel group’s member in 2014-2016 [2], [3].

Knowledge and skills you will acquire:
  • You will understand, what governs nanoscale devices properties at the atomistic level
  • You will acquire skills of a scientific programming in Python/Fortran/Matlab including HPC
  • You are expected to write and publish at least one research paper in a scientific journal

Research group of Prof. Wenzel:

  • International, friendly and professional
  • Efficient management
  • Supported by our spin-off company Nanomatch (http://www.nanomatch.com) in scientific programming issues

Cooperation with experimental groups:
  • The leading experimental group in the area of carbon nanotube/graphene (research group of Prof. Krupke (INT KIT) https://www.int.kit.edu/krupke.php) will fabricate real devices that you are simulating

Contact

If you are interested, please contact us:
Prof. Wolfgang Wenzel wolfgang.wenzel∂kit.edu
Dr. Artem Fediai artem.fediai∂kit.edu

References:
[1] A. D. Franklin, D. B. Farmer, and W. Haensch, “Defining and Overcoming the Contact Resistance Challenge in Scaled
Carbon Nanotube Transistors,” ACS Nano, vol. 8, no. 7, pp. 7333–7339, Jul. 2014.
[2] A. Fediai, D. A. Ryndyk, and G. Cuniberti, “Electron transport in extended carbon-nanotube/metal contacts: Ab initio based
Green function method,” Phys. Rev. B, vol. 91, no. 16, Apr. 2015.
[3] A. Fediai et al., “Towards an optimal contact metal for CNTFETs,” Nanoscale, vol. 8, no. 19, pp. 10240–10251, 2016.