Supplementary Materials: Solvent-Type-Dependent Polymorphism and Charge Transport in a Long Fused-Ring Organic Semiconductor Jihua Chen,* † Ming Shao, † Kai Xiao, † Adam J. Rondinone, † Yueh-Lin Loo, ‡ Paul R. C. Kent, † Bobby G. Sumpter, † Dawen Li, § Jong K. Keum, † Peter J. Diemer, ⊥ John E. Anthony ∥ , Oana D. Jurchescu,* ⊥ Jingsong Huang † Simulation of UV-Vis Spectrum: The bulk crystal structure was first optimized with density functional theory (DFT) using the Quantum Espresso 5.0 package. 1 Only the atoms in the triclinic unit cell were relaxed while the lattice vectors were fixed. We employed the Perdew-Zunger exchange-correlation functional, norm-conserving pseudopotentials for all atoms, and a plane-wave basis set with a kinetic energy cutoff of 80 Rydberg. The pseudopotentials were obtained online from the pseudopotential library at the Quantum Espresso’s website. In this work, the pseudopotentials of C.pz-vbc.UPF, H.pz-vbc.UPF, S.pz-bhs.UPF, and Si.pz-vbc.UPF were used for C, H, S, and Si, respectively. The electronic self-consistency was converged to 10 -6 eV, while the atoms were relaxed with a total energy tolerance of 10 -4 Rydberg, together with a Electronic Supplementary Material (ESI) for Nanoscale This journal is © The Royal Society of Chemistry 2013