Herein, we present a method for calculating the electron-phonon coupling matrix within the DFTB approach and demonstrate its implementation based on DFTB+ and phonopy. Exemplarily, we show results for g-graphyne which was recently synthesized [Yiming Hu, Chenyu Wu, Qingyan Pan et al 2022 Nat. Synth]. Consistent with earlier predictions we obtain relaxation times on the order of 10 femtoseconds at room temperature.
Herein, we present a method for calculating the electron-phonon coupling matrix within the DFTB approach and demonstrate its implementation based on DFTB+ and phonopy. Exemplarily, we show results for g-graphyne which was recently synthesized [Yiming Hu, Chenyu Wu, Qingyan Pan et al 2022 Nat. Synth]. Consistent with earlier predictions we obtain relaxation times on the order of 10 femtoseconds at room temperature.
