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Characterizing the thermal properties of crystalline molybdenum disulfide, an important two-dimensional (2-D) material, has proven challenging. Now researchers from A*STAR have developed a simple technique that could pave the way for its use in a wide range of new applications in energy storage, optoelectronic and flexible electronic devices.
Hexagonal molybdenum disulfide (MoS2), one of the dichalcogenides—a family of semiconducting transitional metals—has attracted considerable attention as a two-dimensional (2-D) material thanks to its remarkable electronic and optoelectronic properties. It is also notable for its impressive strength and flexibility, which arise from the hexagonal lattice of molybdenum atoms sandwiched between layers of sulfur atoms.
Characteristics - MoS2 - Astonishing - Properties - Geometry
Determining the thermal characteristics of MoS2 is key to unlocking its astonishing properties, but its complex geometry and the many required calculations for phonons—the different vibrational modes of atoms in a crystal lattice—are a costly and time-consuming computational process.
Chee Kwan Gan and Yu Yang Fredrik Liu from the A*STAR Institute of High Performance Computing have now developed a numerical technique that dramatically reduces the number of calculations, allowing the thermal expansion coefficient—which determine how their shape and size change in response to changes in temperature—of MoS2 crystals to be accurately and efficiently calculated, and could also be applied to other important 2-D materials.
Think - Phonon
"Think of a phonon as...
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