Effect of impurities on transport through organic molecular films from first principles

We calculate electron transport through molecular monolayers of saturated alkanes with point defects from first principles. Single defects (incorporated Au ions, kinks, dangling bonds) produce deep localized levels in the gap between occupied and unoccupied molecular levels. Single defects produce steps on the I-V curve, whereas pairs of (unlike and like) defects give negative differential resistance peaks. The results are discussed in relation to the observed unusual transport behavior of organic monolayers and compared with transport through conjugated polythiophenes.