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Matls 701/702: Magdalena Laurien, PhD Candidate

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Predicting Opto-Electronic Properties of Next-Generation 2D Materials


In the search for nano-scale, highly customizable materials for next-generation electronic devices, two-dimensional (2D) materials have received great attention. 2D materials have complex, layer-dependent optical and electronic properties of which many aspects remain yet to be explored and fully understood. Our aim is to investigate and explain specific opto-electronic properties of several 2D materials systems towards device design. This is accomplished using predictive physical modelling at the density functional theory level (DFT).

In this talk, I will present two research projects. First, I will talk about about the effect of pressure on the direct band gap of layered ReS2 and ReSe2: Analysis of the response of the electronic band structure to pressure allows further insight to clarify the nature of the interaction between adjacent layers. Our results provide a step towards understanding the perceived layer-independence of the optical properties of ReS2 and ReSe2. Secondly, I will present a study on the effective mass of semiconductors which is related to their transport properties. Our study encompasses a test set of III-V semiconductors, thermoelectrics and 2D materials. We used various levels of approximation in our calculations and compared the accuracy of the results with respect to experimental data. Our detailed analysis points out the effect of the non-local potential as key parameter for the accuracy of the effective mass. Our results give guidelines for high-throughput calculations.