TY  - JOUR
A1  - Sun, Haitao
A1  - Ryno, Sean
A1  - Zhong, Cheng
A1  - Ravva, Mahesh Kumar
A1  - Sun, Zhenrong
A1  - Körzdörfer, Thomas
A1  - Bredas, Jean-Luc
T1  - Ionization Energies, Electron Affinities, and Polarization Energies of Organic Molecular Crystals: Quantitative Estimations from a Polarizable Continuum Model (PCM)-Tuned Range-Separated Density Functional Approach
JF  - Journal of chemical theory and computation
N2  - We propose a new methodology for the first principles description of the electronic properties relevant for charge transport in organic molecular crystals. This methodology, which is based on the combination of a nonempirical, optimally tuned range separated hybrid functional with the polarizable continuum model, is applied to a series of eight representative molecular semiconductor crystals. We show that it provides ionization energies, electron affinities, and transport gaps in very good agreement with experimental values, as well as with the results of many-body perturbation theory-within the GW approximation at a fraction of the computational cost. Hence, this approach represents an easily applicable and computationally efficient tool to estimate the gas-to crystal phase shifts of the frontier-orbital quasiparticle energies in organic electronic materials.
Y1  - 2016
U6  - https://doi.org/10.1021/acs.jctc.6b00225
SN  - 1549-9618
SN  - 1549-9626
VL  - 12
SP  - 2906
EP  - 2916
PB  - American Chemical Society
CY  - Washington
ER  -