Density functional theory in the solid state. by Hasnip, P, Refson, K, Probert, M, Yates, JR, Clark, S, Pickard, C

“…The ability to predict structure-property relationships has revolutionized experimental fields, such as vibrational and solid-state NMR spectroscopy, where it is the primary method to analyse and interpret experimental spectra. In semiconductor physics, great progress has been made in the electronic structure of bulk and defect states despite the severe challenges presented by the description of excited states. …”

Fermi level shift and doping efficiency in p-doped small molecule organic semiconductors: A photoelectron spectroscopy and theoretical study by Tietze, M, Burtone, L, Riede, M, Lüssem, B, Leo, K

“…By numerically solving the charge neutrality equation using a classical semiconductor physics approach and comparing the results to the ultraviolet photoelectron spectroscopy data, we show that for very low concentrations doping is hindered by deep intragap states. …”