7 papers · 1 filter
FourPhonon: An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity
Zherui Han, Xiaolong Yang, Wu Li +2
FourPhonon is a computational package that can calculate four-phonon scattering rates in crystals. It is built within ShengBTE framework, which is a well-recognized lattice thermal…
Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si
Bonny Dongre, Jesús Carrete, Shihao Wen +4
The mechanisms causing the reduction in lattice thermal conductivity in highly P- and B-doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as…
Optimizing phonon scattering by tuning surface-interdiffusion-driven intermixing to break the random-alloy limit of thermal conductivity
Xiaolong Yang, Wu Li
We investigate the evolution of the cross-plane thermal conductivity of superlattices (SLs) as interfaces change from perfectly abrupt to totally intermixed, by using non-equil…
Significant reduction of lattice thermal conductivity in suspended graphene by charge doping
Ajit Jena, Wu Li
Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are n…
Transport phenomena in a free-standing two-dimensional sodium sheet
Ajit Jena, Wu Li
The advances in the growth techniques provide numerous scope to explore the possibilities of new 2D materials for potential applications. With the aid of first-principle calculatio…
Effect of local chemistry and structure on thermal transport in doped GaAs
Ashis Kundu, Fabian Otte, Jesús Carrete +4
Using a first-principles approach, we analyze the impact of \textit{DX} centers formed by S, Se, and Te dopant atoms on the thermal conductivity of GaAs. Our results are in good ag…