Fast access of the lattice thermal conductivity and phonon quasiparticle spectra of Mo2TiC2T2 (T = –O and –F) and Janus Mo2TiC2OF MXenes from machine learning potentials

The presence of strong anharmonic effects in surface functionalized MXenes greatly challenges the use of harmonic lattice dynamics calculations to predict their phonon spectra and lattice thermal conductivity at finite temperatures.