Year: 2021
Type: article
Abstract: Engineering thermal transport in two dimensional materials, alloys and heterostructures is critical for the design of next-generation flexible optoelectronic and energy harvesting devices. Direct experimental characterization of lattice thermal conductivity in these ultra-thin systems is challenging and the impact of dopant atoms and hetero-phase interfaces, introduced unintentionally during synthesis or as part of deliberate material design, on thermal transport properties is not understood. Here, we use non-equilibrium molecular dynamics simulations to calculate lattice thermal conductivity of [Formula: see text] monolayer crystals including [Formula: see text] alloys with substitutional point defects, periodic [Formula: see text] heterostructures with characteristic length scales and scale-free fractal [Formula: see text] heterostructures. Each of these features has a distinct effect on phonon propagation in the crystal, which can be used to design fractal and periodic alloy structures with highly tunable thermal conductivities. This control over lattice thermal conductivity will enable applications ranging from thermal barriers to thermoelectrics.
Source: Scientific Reports
Institution: University of Southern California
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: gold
Estimated APC paid: $1,990
Awards: COMPUTATIONAL SYNTHESIS OF MATERIALS SOFTWARE PROJECT WITH VALIDATION ON LAYERED LOW DIMENSIONAL FUNCTIONAL MATERIALS AND ULTRA-FAST X-RAY LASER..., COMPUTATIONAL SYNTHESIS OF MATERIALS SOFTWARE PROJECT WITH VALIDATION ON LAYERED LOW DIMENSIONAL FUNCTIONAL MATERIALS AND ULTRA-FAST X-RAY LASER..., G2159716288, G876330416
OpenAlex ID: W3090307970