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Spontaneous ripple formation in MoS(2) monolayers: electronic structure and transport effects
Pere Miró1, Mahdi Ghorbani-Asl, Thomas Heine
1School of Engineering and Science, Jacobs University Bremen Campus Ring 1, 28759 Bremen, Germany. p.miro@jacobs-university.de.
Advanced Materials (Deerfield Beach, Fla.)
|July 2, 2013
Summary
Spontaneous ripples form in molybdenum disulfide (MoS2) monolayers, decreasing the bandgap and electron conductance. These ripples impact MoS2 properties, potentially affecting nanoelectronic applications.
Area of Science:
- Materials Science
- Condensed Matter Physics
- Computational Chemistry
Background:
- Molybdenum disulfide (MoS2) is a 2D material with potential in nanoelectronics.
- Understanding the structural dynamics of MoS2 monolayers is crucial for device performance.
Purpose of the Study:
- To investigate the spontaneous formation of ripples in MoS2 monolayers.
- To analyze the impact of these ripples on the electronic properties of MoS2.
Main Methods:
- Density Functional Theory (DFT) based tight-binding Born-Oppenheimer molecular dynamics simulations were employed.
- Simulations were conducted on MoS2 monolayers of varying lengths.
Main Results:
- Spontaneous rippling was observed in MoS2 monolayers during simulations.
- Ripple formation led to a decrease in the bandgap due to stretching of MoS2 units.
- Significant quenching of electron conductance was observed.
Conclusions:
- Spontaneous ripples alter the electronic properties of MoS2 monolayers.
- The observed changes in bandgap and conductance suggest potential impacts on nanoelectronic device applications.
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