Research paperComputational DFTTheoreticalComputational guide to optimize electric conductance in MoS₂ filmsAlireza Ghasemifard, Agnieszka Kuc, Thomas HeinearXiv·2024·10.48550/arxiv.2411.11618·arXiv:2411.11618AbstractMolybdenum disulfide (MoS₂) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer flakes of MoS₂ or other transition-metal dichalcogenides (TMDCs), exhibiting variations in flake size, geometry, edge terminations, and overlapping areas. Electronic conductivity of such films is thus determined by two contributions: the intraflake conductivity, reflecting the value of each single layer, and charge transport across these overlapping flakes. Employing first-principles simulations, the paper investigates the influence of various edge terminations and of the overlap between flakes on charge transport in MoS₂ film models, identifying characteristic electronic edge states and their influence on donor/acceptor behavior, carrier type, and conductance.Read more
Pristine MoS₂ monolayer reference used for conductance comparison.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-Mo edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-S edge termination in the top layer / overlap region family.1 characterization2 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-S-Mo edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-Mo-S₂ edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTTheoreticalComputational guide to optimize electric conductance in MoS₂ filmsAlireza Ghasemifard, Agnieszka Kuc, Thomas HeinearXiv·2024·10.48550/arxiv.2411.11618·arXiv:2411.11618AbstractMolybdenum disulfide (MoS₂) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer flakes of MoS₂ or other transition-metal dichalcogenides (TMDCs), exhibiting variations in flake size, geometry, edge terminations, and overlapping areas. Electronic conductivity of such films is thus determined by two contributions: the intraflake conductivity, reflecting the value of each single layer, and charge transport across these overlapping flakes. Employing first-principles simulations, the paper investigates the influence of various edge terminations and of the overlap between flakes on charge transport in MoS₂ film models, identifying characteristic electronic edge states and their influence on donor/acceptor behavior, carrier type, and conductance.Read more
Pristine MoS₂ monolayer reference used for conductance comparison.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-Mo edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-S edge termination in the top layer / overlap region family.1 characterization2 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-S-Mo edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-Mo-S₂ edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTTheoreticalComputational guide to optimize electric conductance in MoS₂ filmsAlireza Ghasemifard, Agnieszka Kuc, Thomas HeinearXiv·2024·10.48550/arxiv.2411.11618·arXiv:2411.11618AbstractMolybdenum disulfide (MoS₂) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer flakes of MoS₂ or other transition-metal dichalcogenides (TMDCs), exhibiting variations in flake size, geometry, edge terminations, and overlapping areas. Electronic conductivity of such films is thus determined by two contributions: the intraflake conductivity, reflecting the value of each single layer, and charge transport across these overlapping flakes. Employing first-principles simulations, the paper investigates the influence of various edge terminations and of the overlap between flakes on charge transport in MoS₂ film models, identifying characteristic electronic edge states and their influence on donor/acceptor behavior, carrier type, and conductance.Read more
Pristine MoS₂ monolayer reference used for conductance comparison.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-Mo edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-S edge termination in the top layer / overlap region family.1 characterization2 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-S-Mo edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-Mo-S₂ edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Research paperComputational DFTTheoreticalComputational guide to optimize electric conductance in MoS₂ filmsAlireza Ghasemifard, Agnieszka Kuc, Thomas HeinearXiv·2024·10.48550/arxiv.2411.11618·arXiv:2411.11618AbstractMolybdenum disulfide (MoS₂) is a high-potential material for nanoelectronic applications, especially when thinned to a few layers. Liquid phase exfoliation enables large-scale fabrication of thin films comprising single- and few-layer flakes of MoS₂ or other transition-metal dichalcogenides (TMDCs), exhibiting variations in flake size, geometry, edge terminations, and overlapping areas. Electronic conductivity of such films is thus determined by two contributions: the intraflake conductivity, reflecting the value of each single layer, and charge transport across these overlapping flakes. Employing first-principles simulations, the paper investigates the influence of various edge terminations and of the overlap between flakes on charge transport in MoS₂ film models, identifying characteristic electronic edge states and their influence on donor/acceptor behavior, carrier type, and conductance.Read more
Pristine MoS₂ monolayer reference used for conductance comparison.No measurements recordedSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-Mo edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-S edge termination in the top layer / overlap region family.1 characterization2 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-S-Mo edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
Overlapping MoS₂ bilayer device model with ZZ-Mo-S₂ edge termination in the top layer / overlap region family.1 characterization3 properties1 figureSimulated Supercell DftMoS₂Studied MaterialExpand
