Quantum Phonon Transport in Nanomaterials: Combining Atomistic with Non-Equilibrium Green's Function Techniques

Area of Science:

• Materials Science
• Condensed Matter Physics
• Nanotechnology

Background:

• Advancing thermal energy harvesting necessitates atomistic design strategies for nanodevices and nanomaterials.
• This requires integrating computationally efficient atomistic methods with quantum transport approaches.

Purpose of the Study:

• To review recent work on atomistic design for thermal energy harvesting.
• To present applications of the PHONON tool for describing phonon transport in nanostructured materials.

Main Methods:

• Utilizing the PHONON tool, a module within the Density-Functional Tight-Binding (DFTB) software platform.
• Applying density functional-based methods combined with quantum transport approaches.

Main Results:

• Discussed anisotropic phonon band structure in puckered 2D materials.
• Analyzed doping effects on thermal conductivity in boron nitride-carbon heteronanotubes.
• Investigated phonon filtering in molecular junctions and developed methods for time-dependent phonon transport.

Conclusions:

• The PHONON tool demonstrates versatility in simulating phonon transport at the atomistic level.
• This approach facilitates the design of nanodevices with specific nanoscale functionalities for thermal applications.