Materials Modelling Division

Welcome to the homepage of the Materials Modelling (MM) division.

The research of the MM Division is focused on multi-scale modelling of materials structures and properties using and developping various computational approaches and schemes.

Materials of interest include functional nanoparticles, ferroelectrics, transparent and organic semiconductors as well as nanostructured metals and high-pressure phases.

We are also engaged in teaching various courses on Materials Science with particular emphasis on theoretical/computational descriptions of materials.

Furthermore we continuously offer Bachelor, Master and PhD thesis work for interested students.

Latest Information

PhD-graduation in the MM Group

We happy to congratulate our dear colleague Mr. Markus Mock to his defense on 12.04.2019
with the topic “Diffusion of point defects in oxide-dispersion strengthened steels”.

We thank Mr. Mock for the years we could work together and wish him good luck for his future career. Let´s stay in touch!

PhD-graduation in the MM Group

We congratulate our colleague Mr. Ivan Vorotiahin to the successful defense of his doctoral thesis Domain formation and switching kinetics in thin ferroelectric films conditioned by flexoelectricity, surfoace screening and chemical strains” on 18.01.2019. The buffet and the nice celebration in the evening will remain unforgettable for us.

We are very pleased that Mr. Vorotiahin will continue his scientific work in the group and look forward to continuing to work with him.

PhD-graduation in the MM Group

We are very pleased to congratulate our dear colleague Mr. Ruben Khachaturyan to his successful defense on 17.12.2018. His work entitled: Polarization switching kinetics in ferroelectric ceramics.

The successful dissertation was followed by a party. We say thank you very much for this and for the good cooperation in the last 3 years. We wish Mr. Khachaturyan all the best for his future career.

PhD-graduation in the MM Group

We are happy to congratulate Ms Constanze Kalcher to her defense
“Creep of Cu-Zr metallic glasses and metallic glass composites: A molecular dynamics study” on 03.12.2018. The defense was followed by a buffet and an after-defense party.

We thank Ms Kalcher not only for this memorable day and the nice party but also for all the work she has done within the Materials Modelling group and we look forward to a continued good cooperation.

Role of oxygen and chlorine impurities in β−In2S3: A first-principles study

Authors: Elaheh Ghorbani and Karsten Albe

For environmental reasons there is a need for alternative Cd-free buffer materials in Cu(In,Ga)(S,Se)2 (CIGSSe) based thin film solar cells. In this context, β−In2S3 is one candidate material, whose optoelectronic properties can be affected by the presence of impurities. In this study, we investigate the impact of O and Cl impurities on the electronic and optical behavior of β−In2S3 by means of electronic structure calculations within density functional theory using hybrid functionals. We find that β−In2S3 is thermodynamically stable being in contact with both O and Cl reservoirs. Furthermore, we present evidence that O on interstitial sites (Oi) and Cl on 8c In sites (ClIn) cause low-temperature persistent electron photoconductivity. At room temperature, defect levels associated with Cl on S sites (ClS, ClS′, and ClS'') get thermally ionized and release free electrons into the system. Thus, the n-type conductivity of the In2S3 buffer layer increases. O impurities on S sites, in contrast, are electrically inert. Hence, we conclude that intentional doping by Cl is a means to improve the properties of β−In2S3 serving as buffer material.

DOI: 10.1103/PhysRevB.98.205201