Modeling the radiation ionization energy and energy resolution of trigonal and amorphous selenium from first principles

Advances in the development of amorphous selenium-based direct conversion photoconductors for high-energy radiation critically depend on the improvement of its sensitivity to ionizing radiation, which is directly related to the pair production energy. Traditionally, theories for the pair production energy have been based on the parabolic band approximation and do not provide a satisfactory agreement with experimental results for amorphous selenium. Here we present a calculation of the pair creation energy in trigonal and amorphous selenium based on its electronic structure. In indirect semiconductors, such as trigonal selenium, the ionization threshold energy can be as low as the energy gap, resulting in a lower pair creation energy, which is a favorable factor for sensitivity. Also, the statistics of photogenerated charge carriers is studied in order to evaluate the theoretical value of the Fano factor and its dependence on recombination processes. We show that recombination can significantly compromise the detector's energy resolution as a result of an increase in the Fano factor.