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• W2896588818 abstract "Monolayers of transition metal dichalcogenides (TMDCs) have unique optoelectronic properties. Density functional theory allows only for a limited description of the electronic excitation energies in these systems, while a more advanced treatment within many-body perturbation theory employing the $mathit{GW}/mathrm{BSE}$ approximation is often rather time consuming. Here, we show that the recently developed $mathrm{LDA}+mathit{GdW}$ approach provides an efficient and at the same time reliable description of one-particle energies, as well as optical properties including bound excitons in TMDCs. For five exemplary materials (${mathrm{MoSe}}_{2}, {mathrm{MoS}}_{2}, {mathrm{WSe}}_{2}, {mathrm{WS}}_{2}$, and ${mathrm{ReSe}}_{2}$), we discuss the numerical convergence, in particular with respect to k-point sampling, and show that the $mathit{GdW}/mathrm{BSE}$ approximation gives results similar to common $mathit{GW}/mathrm{BSE}$ calculations. Such efficient approaches are essential to treat larger multilayer systems or defects." @default.
• W2896588818 created "2018-10-26" @default.
• W2896588818 creator A5013798417 @default.
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• W2896588818 date "2018-10-23" @default.
• W2896588818 modified "2023-09-25" @default.
• W2896588818 title "Electronic excitations in transition metal dichalcogenide monolayers from an <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mi>LDA</mml:mi><mml:mo>+</mml:mo><mml:mi mathvariant=italic>GdW</mml:mi></mml:math> approach" @default.
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• W2896588818 doi "https://doi.org/10.1103/physrevb.98.155433" @default.
• W2896588818 hasPublicationYear "2018" @default.
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