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2D materials including transition metal dichalcogenides (e.g. molybdenum disulfide, MoS2) are considered as a promising alternative to conventional semiconductor materials due to their unique physical properties and great potential in optoelectronic applications [1]. In my talk, I will sketch the current status and challenges aiming at modeling such complex materials and their transport properties using density-functional tight binding (DFTB). Therefore, parameterization of DFTB for MoS2 as well as the implementation of electron-photon interactions in DFTB+ based on the non-equilibrium Green's functions approach [2] will be discussed. Finally, I will briefly highlight the perspectives of inducing lateral heterostructures in MoS2 by local modification of the Coulomb interaction [3]. Host: Sergei Tretiak |