First-principles coupled-cluster study of two-dimensional materials

Dr Artem Pulkin

QuTech and Kavli Institute of Nanoscience

Delft University of Technology, The Netherlands

Monday 21st October 2019
Time: 12.00pm
Venue: Room G01, Royal School of Mines, Imperial College London
Contact: Ms Hafiza Bibi
Tel: 020 7594 7252


Two-dimensional (2D) crystalline materials attracted much attention during the last decade due to their unique properties suitable for electronics applications and beyond. I will present the results of ab initio coupled cluster singles and doubles (CCSD) simulations of ground and excited states of 2D transition metal dichalcogenides (TMDs). I will talk about thermodynamic extrapolation in 2D necessary to achieve convergent band gap values in the family of materials and will discuss the possibility to describe explicit many-body excitations (trions).

Some details can be found in the recent preprint: https://arxiv.org/abs/1909.10886


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