Charge Transport through Guanine Crystals

Using ab initio density functional theory (DFT), we study the ground-state geometry and electronic properties of guanine crystals. We present theoretical results for lattice parameters and the electronic density-of-states and band structure. The anisotropy in the band structure is traced back to the geometry, orientation. and overlap of the molecular states. Special emphasis is put on the implications for the charge carrier transport through the crystals.