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Defect-induced conductivity anisotropy in MoS2 monolayers
Mahdi Ghorbani-Asl, Andrey N. Enyashin, Agnisezka Kuc +2
Various types of defects in MoS2 monolayers and their influence on the electronic structure and transport properties have been studied using the Density-Functional based Tight-Bind…
Electromechanics in MoS2 and WS2: nanotubes vs. monolayers
Mahdi Ghorbani-Asl, Nourdine Zibouche, Mohammad Wahiduzzaman +3
The transition-metal dichalcogenides (TMD) MoS2 and WS2 show remarkable electromechanical properties. Strain modifies the direct band gap into an indirect one, and substantial stra…
The Stacking in Bulk and Bilayer Hexagonal Boron Nitride
Gabriel Constantinescu, Agnieszka Kuc, Thomas Heine
The stacking orders in layered hexagonal boron nitride bulk and bilayers are studied using high-level ab initio theory (local second-order Moller-Plesset perturbation theory, LMP2)…
Grand-Canonical Quantized Liquid Density-Functional Theory in a Car-Parrinello Implementation
Christian F. J. Walther, Serguei Patchkovskii, Thomas Heine
Quantized Liquid Density-Functional Theory [Phys. Rev. E 2009, 80, 031603], a method developed to assess the adsorption of gas molecules in porous nanomaterials, is reformulated wi…
Efficient Estimation of Band Gaps in Transition-Metal Oxides and Chalcogenides using Density Functional Theory
Wenqing Li, Christian F. J. Walther, Agnieszka Kuc +1
The performance of two modern density-functionals, HSE06 and TB-mBJ, on predicting electronic structures of metal oxides, chalcogenides and nitrides, is studied in terms of band ga…
From Layers to Nanotubes: Transition Metal Disulfides TMS2
Nourdine Zibouche, Agnieszka Kuc, Thomas Heine
MoS2 and WS2 layered transition-metal dichalcogenides are indirect band gap semiconductors in their bulk forms. Thinned to a monolayer, they undergo a transition and become direct…