BTE-Barna: An extension of almaBTE for thermal simulation of devices based on 2D materials

We present BTE-Barna (Boltzmann Transport Equation -Beyond the RTA for NAnosystems), a software package that extends the Monte Carlo (MC) module of the almaBTE solver of the Peierls-Boltzmann transport equation for phonons (PBTE) to work with nanosystems based on 2D materials with complex geometries. To properly capture how the phonon occupations evolve in momentum space as a result of scattering, we have supplemented the relaxation-time approximation with an implementation of the propagator for the full linearized version of the PBTE. The code can now find solutions for finite and extended devices under the effect of a thermal gradient, with isothermal reservoirs or with an arbitrary initial temperature distribution in space and time, writing out the temperature and heat flux distributions as well as their spectral decompositions. Besides the full deviational MC solver, a number of useful approximations for highly symmetric devices are also included. Program summary Program Title:: BTE-Barna CPC Library link to program files: https://doi .org /10 .17632 /t58z289tpc .1 Developer's repository link: https://github .com /sousaw /BTE-Barna Code Ocean capsule: https://codeocean .com /capsule /4171806 Licensing provisions: Apache-2.0 Programming language: C++ Nature of problem: Calculation of temperature profiles, thermal flux and/or effective thermal conductivities for nanosystems based on 2D materials. Solution method: For highly symmetric systems confined along some direction(s), the linearized phonon Boltzmann transport equation is solved iteratively by partially suppressing the phonon lifetimes due to boundaries. For more complex geometries, an energy-based deviational Monte Carlo method including off-diagonal terms in the linearized scattering operator arising from the phonon-phonon interaction is used. Additional comments including restrictions and unusual features: Depends on the following external libraries: boost, Eigen, HDF5, MessagePack, MPI, oneTBB, spglib, and almaBTE. (C) 2022 The Author(s). Published by Elsevier B.V.