Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

Abstract

We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.

Spin-phonon coupling parameters from maximally localized Wannier functions and first-principles electronic structure: Single-crystal durene

“…The effect of such coupling on charge transport has been the subject of many previous investigations. [38][39][40][41] As all matrix elements, also those associated to the SO coupling depend on the ionic coordinates. In a previous paper 35 we have described a method to calculate the SO matrix elements associated to the MLWFs basis, w s1 mR |V SO |w s2 nR , from those computed over the spinpolarized Bloch states, ψ s1 m,k |V SO |ψ s2 n,k (the superscript denotes the magnetic spin quantum number).…”

Linear scaling quantum transport methodologies

“…In recent years, the predictive power of such methodologies has been demonstrated in a large variety of realistic models of disordered graphene and two-dimensional materials (Ferreira and Mucciolo, 2015;Gargiulo et al, 2014;Trambly de Laissardière and Mayou, 2013;Lherbier et al, 2008b;Radchenko et al, 2013;Wehling et al, 2010;Yuan et al, 2010b;Zhao et al, 2015), multilayer graphene (Missaoui et al, 2018;Yuan et al, 2010a), organic semiconductors (Fratini et al, 2017;Ishii et al, 2018Ishii et al, , 2015Ishii et al, , 2017 and conducting polymers (Adjizian et al, 2016;Ihnatsenka et al, 2015;Tonnelé et al, 2019), quasicrystals and aperiodic systems (Trambly de Laissardière and Mayou, 2014;, silicon nanowires (Markussen et al, 2006;Persson et al, 2008), carbon nanotubes (Ishii et al, 2010b;Latil et al, 2004) and three-dimensional models of topological insulators (Cresti et al, 2016;Soriano et al, 2012;Wehling et al, 2014). Charge, spin and Hall transport coefficients have been numerically computed in different transport regimes, including the quasi-ballistic, diffusive, weak localization, weak antilocalization, and strong (Anderson) localization regimes, providing in-depth quantitative analysis directly comparable with experimental data.…”

Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene

“…The vast majority of prior theoretical studies of temperature effects in organic crystals arising from EPC focus on lifetimes and mobilities of charge carriers [4,12,[15][16][17][18][19][20][21][22][23][24][25][26][27]. Prior ab initio studies that explicitly calculate the renormalization of band gaps are usually limited to few-atom systems [28][29][30][31][32][33] or small molecules [34].…”